Found 89 hits Enz. Inhib. hit(s) with all data for entry = 50008563 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520487
(CHEMBL4553407)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(51-69-29-35-72(200)36-30-69)117(221)188-93-61-237-236-60-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(178-122(93)226)26-16-48-166-138(155)156/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520487
(CHEMBL4553407)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(51-69-29-35-72(200)36-30-69)117(221)188-93-61-237-236-60-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(178-122(93)226)26-16-48-166-138(155)156/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520495
(CHEMBL4534950)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-93-122(226)178-82(26-16-48-166-138(155)156)113(217)186-91(59-197)129(233)194-50-18-28-96(194)125(229)182-86(53-71-33-39-74(202)40-34-71)116(220)181-88(55-99(206)207)119(223)175-78(22-12-44-162-134(147)148)109(213)172-76(20-10-42-160-132(143)144)107(211)171-77(21-11-43-161-133(145)146)108(212)173-80(24-14-46-164-136(151)152)111(215)180-85(52-70-31-37-73(201)38-32-70)118(222)189-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520481
(CHEMBL4446775)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102-127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)118(222)170-67(6)106(210)189-95(124(228)191-101(64(2)3)130(234)235)63-237-236-62-94(123(227)180-83(27-17-49-165-137(153)154)112(216)178-85(116(220)192-102)29-19-51-167-139(157)158)190-120(224)87(54-72-33-39-75(201)40-34-72)182-113(217)84(28-18-50-166-138(155)156)177-110(214)81(25-15-47-163-135(149)150)175-109(213)80(24-14-46-162-134(147)148)176-111(215)82(26-16-48-164-136(151)152)179-121(225)90(57-99(206)207)183-119(223)88(55-73-35-41-76(202)42-36-73)184-125(229)96-30-20-52-194(96)129(233)93(61-197)188-115(219)79(23-13-45-161-133(145)146)174-104(208)66(5)169-117(221)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)68(7)171-126(230)100(140)69(8)198/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,221)(H,170,222)(H,171,230)(H,172,203)(H,173,209)(H,174,208)(H,175,213)(H,176,215)(H,177,214)(H,178,216)(H,179,225)(H,180,227)(H,181,212)(H,182,217)(H,183,223)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,210)(H,190,224)(H,191,228)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520486
(CHEMBL4460411)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O43/c1-10-65(4)102(127(233)193-103(70(9)201)128(234)185-89(56-98(206)207)118(224)170-67(6)106(212)186-94(62-198)124(230)191-101(64(2)3)130(236)237)192-116(222)85(29-19-51-167-139(157)158)178-112(218)83(27-17-49-165-137(153)154)180-122(228)92(60-196)189-120(226)87(54-72-33-39-75(203)40-34-72)182-113(219)84(28-18-50-166-138(155)156)177-110(216)81(25-15-47-163-135(149)150)175-109(215)80(24-14-46-162-134(147)148)176-111(217)82(26-16-48-164-136(151)152)179-121(227)90(57-99(208)209)183-119(225)88(55-73-35-41-76(204)42-36-73)184-125(231)96-30-20-52-194(96)129(235)95(63-199)190-115(221)79(23-13-45-161-133(145)146)174-104(210)66(5)169-117(223)86(53-71-31-37-74(202)38-32-71)181-108(214)77(21-11-43-159-131(141)142)172-97(205)58-168-107(213)91(59-195)187-123(229)93(61-197)188-114(220)78(22-12-44-160-132(143)144)173-105(211)68(7)171-126(232)100(140)69(8)200/h31-42,64-70,77-96,100-103,195-204H,10-30,43-63,140H2,1-9H3,(H,168,213)(H,169,223)(H,170,224)(H,171,232)(H,172,205)(H,173,211)(H,174,210)(H,175,215)(H,176,217)(H,177,216)(H,178,218)(H,179,227)(H,180,228)(H,181,214)(H,182,219)(H,183,225)(H,184,231)(H,185,234)(H,186,212)(H,187,229)(H,188,220)(H,189,226)(H,190,221)(H,191,230)(H,192,222)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520480
(CHEMBL4450578)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)176-120(226)90(58-196)187-117(223)84(51-69-29-35-72(202)36-30-69)180-111(217)80(24-14-46-164-136(151)152)173-108(214)77(21-11-43-161-133(145)146)171-107(213)76(20-10-42-160-132(143)144)172-109(215)78(22-12-44-162-134(147)148)175-119(225)88(55-99(208)209)181-116(222)86(53-71-33-39-74(204)40-34-71)182-125(231)96-28-18-50-194(96)129(235)93(61-199)188-113(219)82(26-16-48-166-138(155)156)178-123(229)94-62-238-239-63-95(190-126(232)100(140)67(6)200)124(230)177-81(25-15-47-165-137(153)154)112(218)186-91(59-197)121(227)185-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-85(118(224)189-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,230)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,223)(H,188,219)(H,189,224)(H,190,232)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520491
(CHEMBL4525995)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(123(229)178-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158)190-118(224)85(52-70-31-37-73(203)38-32-70)180-111(217)80(24-14-46-164-136(151)152)173-108(214)77(21-11-43-161-133(145)146)171-107(213)76(20-10-42-160-132(143)144)172-109(215)78(22-12-44-162-134(147)148)175-119(225)88(55-99(208)209)181-116(222)86(53-71-33-39-74(204)40-34-71)182-125(231)96-28-18-50-194(96)129(235)93(61-199)188-113(219)82(26-16-48-166-138(155)156)177-120(226)90(58-196)186-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)184-122(228)91(59-197)185-112(218)81(25-15-47-165-137(153)154)176-121(227)92(60-198)187-126(232)100(140)67(6)200/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,227)(H,177,226)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,232)(H,188,219)(H,189,210)(H,190,224)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520477
(CHEMBL4460879)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(26-16-48-166-138(155)156)178-122(226)93-60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520477
(CHEMBL4460879)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(26-16-48-166-138(155)156)178-122(226)93-60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520492
(CHEMBL4554920)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(190-126(232)100(140)67(6)200)123(229)178-81(25-15-47-165-137(153)154)112(218)185-92(60-198)122(228)184-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-84(51-69-29-35-72(202)36-30-69)117(223)186-91(59-197)121(227)177-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(52-70-31-37-73(203)38-32-70)118(224)187-90(58-196)120(226)176-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,227)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,224)(H,188,219)(H,189,210)(H,190,232)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520494
(CHEMBL4540592)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O43/c1-10-65(4)102(127(233)193-103(70(9)201)128(234)185-89(56-98(206)207)118(224)170-66(5)104(210)169-68(7)106(212)191-101(64(2)3)130(236)237)192-116(222)85(29-19-51-167-139(157)158)177-109(215)78(22-12-44-160-132(143)144)173-105(211)67(6)171-117(223)86(53-71-31-37-74(202)38-32-71)181-113(219)82(26-16-48-164-136(151)152)176-111(217)80(24-14-46-162-134(147)148)174-110(216)79(23-13-45-161-133(145)146)175-112(218)81(25-15-47-163-135(149)150)178-121(227)90(57-99(208)209)183-119(225)88(55-73-35-41-76(204)42-36-73)184-125(231)96-30-20-52-194(96)129(235)95(63-199)190-115(221)84(28-18-50-166-138(155)156)180-122(228)92(60-196)188-120(226)87(54-72-33-39-75(203)40-34-72)182-108(214)77(21-11-43-159-131(141)142)172-97(205)58-168-107(213)91(59-195)186-124(230)93(61-197)187-114(220)83(27-17-49-165-137(153)154)179-123(229)94(62-198)189-126(232)100(140)69(8)200/h31-42,64-70,77-96,100-103,195-204H,10-30,43-63,140H2,1-9H3,(H,168,213)(H,169,210)(H,170,224)(H,171,223)(H,172,205)(H,173,211)(H,174,216)(H,175,218)(H,176,217)(H,177,215)(H,178,227)(H,179,229)(H,180,228)(H,181,219)(H,182,214)(H,183,225)(H,184,231)(H,185,234)(H,186,230)(H,187,220)(H,188,226)(H,189,232)(H,190,221)(H,191,212)(H,192,222)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520490
(CHEMBL4522506)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)118(222)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-109(213)78(22-12-44-160-132(143)144)173-105(209)67(6)171-117(221)86(53-71-31-37-74(200)38-32-71)181-113(217)82(26-16-48-164-136(151)152)176-111(215)80(24-14-46-162-134(147)148)174-110(214)79(23-13-45-161-133(145)146)175-112(216)81(25-15-47-163-135(149)150)178-121(225)90(57-99(206)207)183-119(223)88(55-73-35-41-76(202)42-36-73)184-125(229)96-30-20-52-194(96)129(233)93(61-197)188-115(219)84(28-18-50-166-138(155)156)180-123(227)94-62-236-237-63-95(190-126(230)100(140)69(8)198)124(228)179-83(27-17-49-165-137(153)154)114(218)187-92(60-196)122(226)186-91(59-195)107(211)168-58-97(203)172-77(21-11-43-159-131(141)142)108(212)182-87(120(224)189-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,222)(H,171,221)(H,172,203)(H,173,209)(H,174,214)(H,175,216)(H,176,215)(H,177,213)(H,178,225)(H,179,228)(H,180,227)(H,181,217)(H,182,212)(H,183,223)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,224)(H,190,230)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520476
(CHEMBL4463717)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O41/c1-12-65(4)102(127(231)193-103(72(11)199)128(232)187-91(58-98(204)205)121(225)170-66(5)104(208)169-70(9)108(212)191-101(64(2)3)130(234)235)192-118(222)87(31-21-53-167-139(157)158)181-111(215)80(24-14-46-160-132(143)144)175-105(209)67(6)172-120(224)89(56-74-35-41-77(201)42-36-74)184-115(219)86(30-20-52-166-138(155)156)180-113(217)84(28-18-50-164-136(151)152)178-112(216)83(27-17-49-163-135(149)150)179-114(218)85(29-19-51-165-137(153)154)182-123(227)92(59-99(206)207)185-122(226)90(57-75-37-43-78(202)44-38-75)186-125(229)96-32-22-54-194(96)129(233)95(63-197)190-117(221)82(26-16-48-162-134(147)148)177-106(210)68(7)171-119(223)88(55-73-33-39-76(200)40-34-73)183-110(214)79(23-13-45-159-131(141)142)174-97(203)60-168-109(213)93(61-195)188-124(228)94(62-196)189-116(220)81(25-15-47-161-133(145)146)176-107(211)69(8)173-126(230)100(140)71(10)198/h33-44,64-72,79-96,100-103,195-202H,12-32,45-63,140H2,1-11H3,(H,168,213)(H,169,208)(H,170,225)(H,171,223)(H,172,224)(H,173,230)(H,174,203)(H,175,209)(H,176,211)(H,177,210)(H,178,216)(H,179,218)(H,180,217)(H,181,215)(H,182,227)(H,183,214)(H,184,219)(H,185,226)(H,186,229)(H,187,232)(H,188,228)(H,189,220)(H,190,221)(H,191,212)(H,192,222)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69-,70-,71+,72+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520488
(CHEMBL4448288)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O45/c1-8-65(4)102(127(235)193-103(68(7)203)128(236)183-87(54-98(208)209)115(223)169-66(5)104(212)184-94(62-200)124(232)191-101(64(2)3)130(238)239)192-114(222)83(27-17-49-167-139(157)158)174-110(218)79(23-13-45-163-135(149)150)176-120(228)90(58-196)188-118(226)85(52-70-31-37-73(205)38-32-70)180-111(219)80(24-14-46-164-136(151)152)173-108(216)77(21-11-43-161-133(145)146)171-107(215)76(20-10-42-160-132(143)144)172-109(217)78(22-12-44-162-134(147)148)175-119(227)88(55-99(210)211)181-116(224)86(53-71-33-39-74(206)40-34-71)182-125(233)96-28-18-50-194(96)129(237)95(63-201)190-113(221)82(26-16-48-166-138(155)156)178-121(229)91(59-197)187-117(225)84(51-69-29-35-72(204)36-30-69)179-106(214)75(19-9-41-159-131(141)142)170-97(207)56-168-105(213)89(57-195)185-123(231)92(60-198)186-112(220)81(25-15-47-165-137(153)154)177-122(230)93(61-199)189-126(234)100(140)67(6)202/h29-40,64-68,75-96,100-103,195-206H,8-28,41-63,140H2,1-7H3,(H,168,213)(H,169,223)(H,170,207)(H,171,215)(H,172,217)(H,173,216)(H,174,218)(H,175,227)(H,176,228)(H,177,230)(H,178,229)(H,179,214)(H,180,219)(H,181,224)(H,182,233)(H,183,236)(H,184,212)(H,185,231)(H,186,220)(H,187,225)(H,188,226)(H,189,234)(H,190,221)(H,191,232)(H,192,222)(H,193,235)(H,208,209)(H,210,211)(H,238,239)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520493
(CHEMBL4577696)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520489
(CHEMBL4455583)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)177-123(229)94-62-238-239-63-95(189-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)185-121(227)90(58-196)186-112(218)81(25-15-47-165-137(153)154)176-120(226)91(59-197)187-126(232)100(140)67(6)200)124(230)178-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(118(224)190-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,229)(H,178,230)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,232)(H,188,219)(H,189,223)(H,190,224)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor; alpha9/alpha10
(Homo sapiens (Human)) | BDBM50520486
(CHEMBL4460411)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O43/c1-10-65(4)102(127(233)193-103(70(9)201)128(234)185-89(56-98(206)207)118(224)170-67(6)106(212)186-94(62-198)124(230)191-101(64(2)3)130(236)237)192-116(222)85(29-19-51-167-139(157)158)178-112(218)83(27-17-49-165-137(153)154)180-122(228)92(60-196)189-120(226)87(54-72-33-39-75(203)40-34-72)182-113(219)84(28-18-50-166-138(155)156)177-110(216)81(25-15-47-163-135(149)150)175-109(215)80(24-14-46-162-134(147)148)176-111(217)82(26-16-48-164-136(151)152)179-121(227)90(57-99(208)209)183-119(225)88(55-73-35-41-76(204)42-36-73)184-125(231)96-30-20-52-194(96)129(235)95(63-199)190-115(221)79(23-13-45-161-133(145)146)174-104(210)66(5)169-117(223)86(53-71-31-37-74(202)38-32-71)181-108(214)77(21-11-43-159-131(141)142)172-97(205)58-168-107(213)91(59-195)187-123(229)93(61-197)188-114(220)78(22-12-44-160-132(143)144)173-105(211)68(7)171-126(232)100(140)69(8)200/h31-42,64-70,77-96,100-103,195-204H,10-30,43-63,140H2,1-9H3,(H,168,213)(H,169,223)(H,170,224)(H,171,232)(H,172,205)(H,173,211)(H,174,210)(H,175,215)(H,176,217)(H,177,216)(H,178,218)(H,179,227)(H,180,228)(H,181,214)(H,182,219)(H,183,225)(H,184,231)(H,185,234)(H,186,212)(H,187,229)(H,188,220)(H,189,226)(H,190,221)(H,191,230)(H,192,222)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Nicotinic acetylcholine receptor alpha9/alpha10
(RAT-Rattus norvegicus) | BDBM50520479
(CHEMBL4473421)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102-127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)119(223)171-68(7)106(210)189-95(124(228)191-101(64(2)3)130(234)235)63-237-236-62-94(190-126(230)100(140)69(8)198)123(227)180-84(28-18-50-166-138(155)156)114(218)187-92(60-196)122(226)186-91(59-195)107(211)168-58-97(203)172-77(21-11-43-159-131(141)142)108(212)181-86(53-71-31-37-74(200)38-32-71)117(221)169-67(6)105(209)174-79(23-13-45-161-133(145)146)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)120(224)183-90(57-99(206)207)121(225)179-82(26-16-48-164-136(151)152)112(216)176-80(24-14-46-162-134(147)148)110(214)175-81(25-15-47-163-135(149)150)111(215)177-83(27-17-49-165-137(153)154)113(217)182-87(54-72-33-39-75(201)40-34-72)118(222)170-66(5)104(208)173-78(22-12-44-160-132(143)144)109(213)178-85(116(220)192-102)29-19-51-167-139(157)158/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,221)(H,170,222)(H,171,223)(H,172,203)(H,173,208)(H,174,209)(H,175,214)(H,176,216)(H,177,215)(H,178,213)(H,179,225)(H,180,227)(H,181,212)(H,182,217)(H,183,224)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,210)(H,190,230)(H,191,228)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding p... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor; alpha9/alpha10
(Homo sapiens (Human)) | BDBM50520477
(CHEMBL4460879)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(26-16-48-166-138(155)156)178-122(226)93-60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 4 subunit alpha
(Rattus norvegicus (Rat)) | BDBM50520482
(CHEMBL4562161)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC3=O)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2C[C@@H](O)CN2C1=O |r| Show InChI InChI=1S/C100H170N38O32S6/c1-46(76(108)149)118-87(160)62-40-171-172-41-63-88(161)122-52(15-3-7-25-101)80(153)128-61(36-74(147)148)85(158)121-55(19-12-30-116-99(111)112)79(152)123-57(21-23-71(106)143)84(157)131-64-42-173-175-44-66(132-86(159)60(35-73(145)146)127-77(150)51(105)14-11-29-115-98(109)110)91(164)134-67(92(165)135-75(47(2)139)97(170)138-39-50(142)34-70(138)96(169)137-38-49(141)33-69(137)94(167)124-54(17-5-9-27-103)78(151)119-53(81(154)129-63)16-4-8-26-102)45-176-174-43-65(90(163)133-62)130-82(155)56(20-13-31-117-100(113)114)120-83(156)58(22-24-72(107)144)125-93(166)68-32-48(140)37-136(68)95(168)59(126-89(64)162)18-6-10-28-104/h46-70,75,139-142H,3-45,101-105H2,1-2H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,160)(H,119,151)(H,120,156)(H,121,158)(H,122,161)(H,123,152)(H,124,167)(H,125,166)(H,126,162)(H,127,150)(H,128,153)(H,129,154)(H,130,155)(H,131,157)(H,132,159)(H,133,163)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Inhibition of rat Nav1.4 expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 3 subunit alpha
(Homo sapiens (Human)) | BDBM50520478
(CHEMBL4436427)Show SMILES CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](C)C(N)=O)NC1=O |r| Show InChI InChI=1S/C106H174N46O30S4/c1-50(2)81(110)101(182)132-43-78(158)138-64(25-26-79(159)160)92(173)140-62(23-14-32-126-105(118)119)90(171)150-73-48-186-184-46-71-98(179)143-61(22-13-31-125-104(116)117)89(170)147-68(37-80(161)162)95(176)145-66(35-54-39-122-49-133-54)94(175)148-69(44-153)96(177)141-63(24-15-33-127-106(120)121)91(172)149-70(97(178)135-51(3)82(111)163)45-183-185-47-72(152-100(73)181)99(180)142-60(19-8-10-28-108)88(169)146-67(36-74(109)154)85(166)131-42-77(157)136-58(18-7-9-27-107)86(167)139-57(20-11-29-123-102(112)113)84(165)130-40-75(155)134-52(4)83(164)129-41-76(156)137-59(21-12-30-124-103(114)115)87(168)144-65(93(174)151-71)34-53-38-128-56-17-6-5-16-55(53)56/h5-6,16-17,38-39,49-52,57-73,81,128,153H,7-15,18-37,40-48,107-108,110H2,1-4H3,(H2,109,154)(H2,111,163)(H,122,133)(H,129,164)(H,130,165)(H,131,166)(H,132,182)(H,134,155)(H,135,178)(H,136,157)(H,137,156)(H,138,158)(H,139,167)(H,140,173)(H,141,177)(H,142,180)(H,143,179)(H,144,168)(H,145,176)(H,146,169)(H,147,170)(H,148,175)(H,149,172)(H,150,171)(H,151,174)(H,152,181)(H,159,160)(H,161,162)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.3 (unknown origin) expressed in Xenopus laevis oocytes at -80 mV holding potential by two electrode voltage-clamp assay |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 3 subunit alpha
(Homo sapiens (Human)) | BDBM50520499
(CHEMBL4517378)Show SMILES CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(N)=O |r| Show InChI InChI=1S/C106H172N46O30S6/c1-50(2)81(110)101(182)132-41-77(157)136-62(23-24-79(159)160)92(173)139-60(21-12-30-126-105(118)119)90(171)150-73-48-188-185-45-70-97(178)142-59(20-11-29-125-104(116)117)89(170)146-66(35-80(161)162)95(176)144-64(33-52-37-122-49-133-52)94(175)147-67(42-153)96(177)140-61(22-13-31-127-106(120)121)91(172)149-72-47-187-186-46-71(152-100(73)181)98(179)141-58(17-6-8-26-108)88(169)145-65(34-74(109)154)84(165)130-38-75(155)134-56(16-5-7-25-107)86(167)138-55(18-9-27-123-102(112)113)83(164)129-40-78(158)137-69(44-184-183-43-68(82(111)163)148-99(72)180)85(166)131-39-76(156)135-57(19-10-28-124-103(114)115)87(168)143-63(93(174)151-70)32-51-36-128-54-15-4-3-14-53(51)54/h3-4,14-15,36-37,49-50,55-73,81,128,153H,5-13,16-35,38-48,107-108,110H2,1-2H3,(H2,109,154)(H2,111,163)(H,122,133)(H,129,164)(H,130,165)(H,131,166)(H,132,182)(H,134,155)(H,135,156)(H,136,157)(H,137,158)(H,138,167)(H,139,173)(H,140,177)(H,141,179)(H,142,178)(H,143,168)(H,144,176)(H,145,169)(H,146,170)(H,147,175)(H,148,180)(H,149,172)(H,150,171)(H,151,174)(H,152,181)(H,159,160)(H,161,162)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.3 (unknown origin) expressed in Xenopus laevis oocytes at -80 mV holding potential by two electrode voltage-clamp assay |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 3 subunit alpha
(Homo sapiens (Human)) | BDBM50520496
(CHEMBL4469517)Show SMILES CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O |r| Show InChI InChI=1S/C106H174N46O30S4/c1-50(2)81(110)101(182)132-43-77(157)138-64(25-26-79(159)160)94(175)142-63(24-15-33-127-106(120)121)93(174)151-72-47-185-186-48-73-100(181)144-62(23-14-32-126-105(118)119)92(173)148-68(37-80(161)162)97(178)146-66(35-54-39-122-49-133-54)96(177)149-69(44-153)98(179)143-61(22-13-31-125-104(116)117)88(169)134-52(4)84(165)150-70(82(111)163)45-183-184-46-71(87(168)131-41-76(156)137-59(21-12-30-124-103(114)115)90(171)145-65(95(176)152-73)34-53-38-128-56-17-6-5-16-55(53)56)139-78(158)42-129-85(166)57(20-11-29-123-102(112)113)141-89(170)58(18-7-9-27-107)136-75(155)40-130-86(167)67(36-74(109)154)147-91(172)60(19-8-10-28-108)140-83(164)51(3)135-99(72)180/h5-6,16-17,38-39,49-52,57-73,81,128,153H,7-15,18-37,40-48,107-108,110H2,1-4H3,(H2,109,154)(H2,111,163)(H,122,133)(H,129,166)(H,130,167)(H,131,168)(H,132,182)(H,134,169)(H,135,180)(H,136,155)(H,137,156)(H,138,157)(H,139,158)(H,140,164)(H,141,170)(H,142,175)(H,143,179)(H,144,181)(H,145,171)(H,146,178)(H,147,172)(H,148,173)(H,149,177)(H,150,165)(H,151,174)(H,152,176)(H,159,160)(H,161,162)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.3 (unknown origin) expressed in Xenopus laevis oocytes at -80 mV holding potential by two electrode voltage-clamp assay |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50520487
(CHEMBL4553407)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(51-69-29-35-72(200)36-30-69)117(221)188-93-61-237-236-60-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(178-122(93)226)26-16-48-166-138(155)156/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Homo sapiens (Human)) | BDBM50445329
(CHEMBL3104242)Show SMILES C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:65.68,80.84,1.0,39.39,28.28,wD:10.10,19.18,59.62,76.79,5.94,24.55,(35.13,-22.24,;33.59,-22.21,;32.85,-20.87,;33.65,-19.55,;35.17,-19.58,;32.9,-18.21,;31.36,-18.18,;30.57,-19.5,;15.44,-12.7,;16.79,-10.97,;16.78,-9.44,;15.44,-8.69,;14.12,-9.46,;14.14,-11,;12.78,-8.7,;11.45,-9.48,;18.11,-8.65,;18.1,-7.11,;19.45,-9.41,;19.5,-10.96,;18.18,-11.74,;18.2,-13.29,;23.43,-23.77,;24.75,-24.55,;24.72,-26.1,;26.05,-26.89,;27.39,-26.14,;27.41,-24.59,;28.72,-26.93,;28.7,-28.46,;27.35,-29.21,;27.33,-30.75,;25.99,-31.5,;25.97,-33.04,;27.29,-33.82,;24.63,-33.8,;30.06,-26.18,;31.38,-26.96,;31.36,-28.5,;32.74,-26.19,;33.8,-27.31,;35.29,-26.94,;35.88,-25.53,;37.41,-25.64,;37.78,-27.14,;39.13,-27.86,;39.17,-29.39,;37.86,-30.21,;36.52,-29.47,;36.48,-27.94,;33.54,-24.89,;32.8,-23.55,;31.25,-23.52,;23.39,-26.85,;22.06,-26.06,;23.36,-28.38,;20.95,-11.55,;21.14,-13.08,;22.18,-10.62,;23.6,-11.21,;23.79,-12.74,;25.21,-13.33,;24.82,-10.28,;24.63,-8.75,;26.24,-10.88,;27.46,-9.94,;27.27,-8.41,;28.48,-7.48,;28.29,-5.95,;29.91,-8.07,;28.89,-10.53,;30.11,-9.6,;29.08,-12.06,;27.95,-13.3,;28.78,-14.76,;30.42,-14.43,;30.34,-12.88,;31.67,-12.12,;31.67,-10.57,;32.99,-12.88,;33.75,-14.22,;35.28,-14.25,;36.03,-15.61,;37.56,-15.63,;38.31,-16.97,;39.85,-17,;40.63,-15.69,;40.6,-18.35,;32.95,-15.55,;31.41,-15.52,;33.69,-16.89,)| Show InChI InChI=1S/C52H78N20O15S4/c1-24-41(78)66-30(15-25-18-61-27-8-3-2-7-26(25)27)44(81)64-28(9-4-12-59-51(55)56)42(79)69-33(40(54)77)20-88-90-23-36-48(85)68-32(19-73)45(82)67-31(16-39(75)76)50(87)72-14-6-11-37(72)49(86)65-29(10-5-13-60-52(57)58)43(80)70-35(46(83)62-24)22-91-89-21-34(47(84)71-36)63-38(74)17-53/h2-3,7-8,18,24,28-37,61,73H,4-6,9-17,19-23,53H2,1H3,(H2,54,77)(H,62,83)(H,63,74)(H,64,81)(H,65,86)(H,66,78)(H,67,82)(H,68,85)(H,69,79)(H,70,80)(H,71,84)(H,75,76)(H4,55,56,59)(H4,57,58,60)/t24-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 497 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -80 mV holding potent... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520477
(CHEMBL4460879)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(26-16-48-166-138(155)156)178-122(226)93-60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 660 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520477
(CHEMBL4460879)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(26-16-48-166-138(155)156)178-122(226)93-60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 940 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520479
(CHEMBL4473421)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102-127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)119(223)171-68(7)106(210)189-95(124(228)191-101(64(2)3)130(234)235)63-237-236-62-94(190-126(230)100(140)69(8)198)123(227)180-84(28-18-50-166-138(155)156)114(218)187-92(60-196)122(226)186-91(59-195)107(211)168-58-97(203)172-77(21-11-43-159-131(141)142)108(212)181-86(53-71-31-37-74(200)38-32-71)117(221)169-67(6)105(209)174-79(23-13-45-161-133(145)146)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)120(224)183-90(57-99(206)207)121(225)179-82(26-16-48-164-136(151)152)112(216)176-80(24-14-46-162-134(147)148)110(214)175-81(25-15-47-163-135(149)150)111(215)177-83(27-17-49-165-137(153)154)113(217)182-87(54-72-33-39-75(201)40-34-72)118(222)170-66(5)104(208)173-78(22-12-44-160-132(143)144)109(213)178-85(116(220)192-102)29-19-51-167-139(157)158/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,221)(H,170,222)(H,171,223)(H,172,203)(H,173,208)(H,174,209)(H,175,214)(H,176,216)(H,177,215)(H,178,213)(H,179,225)(H,180,227)(H,181,212)(H,182,217)(H,183,224)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,210)(H,190,230)(H,191,228)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.05E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520480
(CHEMBL4450578)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)176-120(226)90(58-196)187-117(223)84(51-69-29-35-72(202)36-30-69)180-111(217)80(24-14-46-164-136(151)152)173-108(214)77(21-11-43-161-133(145)146)171-107(213)76(20-10-42-160-132(143)144)172-109(215)78(22-12-44-162-134(147)148)175-119(225)88(55-99(208)209)181-116(222)86(53-71-33-39-74(204)40-34-71)182-125(231)96-28-18-50-194(96)129(235)93(61-199)188-113(219)82(26-16-48-166-138(155)156)178-123(229)94-62-238-239-63-95(190-126(232)100(140)67(6)200)124(230)177-81(25-15-47-165-137(153)154)112(218)186-91(59-197)121(227)185-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-85(118(224)189-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,230)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,223)(H,188,219)(H,189,224)(H,190,232)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520492
(CHEMBL4554920)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(190-126(232)100(140)67(6)200)123(229)178-81(25-15-47-165-137(153)154)112(218)185-92(60-198)122(228)184-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-84(51-69-29-35-72(202)36-30-69)117(223)186-91(59-197)121(227)177-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(52-70-31-37-73(203)38-32-70)118(224)187-90(58-196)120(226)176-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,227)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,224)(H,188,219)(H,189,210)(H,190,232)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.18E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520487
(CHEMBL4553407)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(51-69-29-35-72(200)36-30-69)117(221)188-93-61-237-236-60-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(178-122(93)226)26-16-48-166-138(155)156/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520486
(CHEMBL4460411)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O43/c1-10-65(4)102(127(233)193-103(70(9)201)128(234)185-89(56-98(206)207)118(224)170-67(6)106(212)186-94(62-198)124(230)191-101(64(2)3)130(236)237)192-116(222)85(29-19-51-167-139(157)158)178-112(218)83(27-17-49-165-137(153)154)180-122(228)92(60-196)189-120(226)87(54-72-33-39-75(203)40-34-72)182-113(219)84(28-18-50-166-138(155)156)177-110(216)81(25-15-47-163-135(149)150)175-109(215)80(24-14-46-162-134(147)148)176-111(217)82(26-16-48-164-136(151)152)179-121(227)90(57-99(208)209)183-119(225)88(55-73-35-41-76(204)42-36-73)184-125(231)96-30-20-52-194(96)129(235)95(63-199)190-115(221)79(23-13-45-161-133(145)146)174-104(210)66(5)169-117(223)86(53-71-31-37-74(202)38-32-71)181-108(214)77(21-11-43-159-131(141)142)172-97(205)58-168-107(213)91(59-195)187-123(229)93(61-197)188-114(220)78(22-12-44-160-132(143)144)173-105(211)68(7)171-126(232)100(140)69(8)200/h31-42,64-70,77-96,100-103,195-204H,10-30,43-63,140H2,1-9H3,(H,168,213)(H,169,223)(H,170,224)(H,171,232)(H,172,205)(H,173,211)(H,174,210)(H,175,215)(H,176,217)(H,177,216)(H,178,218)(H,179,227)(H,180,228)(H,181,214)(H,182,219)(H,183,225)(H,184,231)(H,185,234)(H,186,212)(H,187,229)(H,188,220)(H,189,226)(H,190,221)(H,191,230)(H,192,222)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.27E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520493
(CHEMBL4577696)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.37E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520490
(CHEMBL4522506)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)118(222)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-109(213)78(22-12-44-160-132(143)144)173-105(209)67(6)171-117(221)86(53-71-31-37-74(200)38-32-71)181-113(217)82(26-16-48-164-136(151)152)176-111(215)80(24-14-46-162-134(147)148)174-110(214)79(23-13-45-161-133(145)146)175-112(216)81(25-15-47-163-135(149)150)178-121(225)90(57-99(206)207)183-119(223)88(55-73-35-41-76(202)42-36-73)184-125(229)96-30-20-52-194(96)129(233)93(61-197)188-115(219)84(28-18-50-166-138(155)156)180-123(227)94-62-236-237-63-95(190-126(230)100(140)69(8)198)124(228)179-83(27-17-49-165-137(153)154)114(218)187-92(60-196)122(226)186-91(59-195)107(211)168-58-97(203)172-77(21-11-43-159-131(141)142)108(212)182-87(120(224)189-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,222)(H,171,221)(H,172,203)(H,173,209)(H,174,214)(H,175,216)(H,176,215)(H,177,213)(H,178,225)(H,179,228)(H,180,227)(H,181,217)(H,182,212)(H,183,223)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,224)(H,190,230)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520492
(CHEMBL4554920)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(190-126(232)100(140)67(6)200)123(229)178-81(25-15-47-165-137(153)154)112(218)185-92(60-198)122(228)184-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-84(51-69-29-35-72(202)36-30-69)117(223)186-91(59-197)121(227)177-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(52-70-31-37-73(203)38-32-70)118(224)187-90(58-196)120(226)176-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,227)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,224)(H,188,219)(H,189,210)(H,190,232)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520491
(CHEMBL4525995)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(123(229)178-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158)190-118(224)85(52-70-31-37-73(203)38-32-70)180-111(217)80(24-14-46-164-136(151)152)173-108(214)77(21-11-43-161-133(145)146)171-107(213)76(20-10-42-160-132(143)144)172-109(215)78(22-12-44-162-134(147)148)175-119(225)88(55-99(208)209)181-116(222)86(53-71-33-39-74(204)40-34-71)182-125(231)96-28-18-50-194(96)129(235)93(61-199)188-113(219)82(26-16-48-166-138(155)156)177-120(226)90(58-196)186-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)184-122(228)91(59-197)185-112(218)81(25-15-47-165-137(153)154)176-121(227)92(60-198)187-126(232)100(140)67(6)200/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,227)(H,177,226)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,232)(H,188,219)(H,189,210)(H,190,224)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.52E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520489
(CHEMBL4455583)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)177-123(229)94-62-238-239-63-95(189-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)185-121(227)90(58-196)186-112(218)81(25-15-47-165-137(153)154)176-120(226)91(59-197)187-126(232)100(140)67(6)200)124(230)178-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(118(224)190-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,229)(H,178,230)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,232)(H,188,219)(H,189,223)(H,190,224)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.57E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50520477
(CHEMBL4460879)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-237-61-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(26-16-48-166-138(155)156)178-122(226)93-60-236-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(117(221)188-93)51-69-29-35-72(200)36-30-69/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520488
(CHEMBL4448288)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O45/c1-8-65(4)102(127(235)193-103(68(7)203)128(236)183-87(54-98(208)209)115(223)169-66(5)104(212)184-94(62-200)124(232)191-101(64(2)3)130(238)239)192-114(222)83(27-17-49-167-139(157)158)174-110(218)79(23-13-45-163-135(149)150)176-120(228)90(58-196)188-118(226)85(52-70-31-37-73(205)38-32-70)180-111(219)80(24-14-46-164-136(151)152)173-108(216)77(21-11-43-161-133(145)146)171-107(215)76(20-10-42-160-132(143)144)172-109(217)78(22-12-44-162-134(147)148)175-119(227)88(55-99(210)211)181-116(224)86(53-71-33-39-74(206)40-34-71)182-125(233)96-28-18-50-194(96)129(237)95(63-201)190-113(221)82(26-16-48-166-138(155)156)178-121(229)91(59-197)187-117(225)84(51-69-29-35-72(204)36-30-69)179-106(214)75(19-9-41-159-131(141)142)170-97(207)56-168-105(213)89(57-195)185-123(231)92(60-198)186-112(220)81(25-15-47-165-137(153)154)177-122(230)93(61-199)189-126(234)100(140)67(6)202/h29-40,64-68,75-96,100-103,195-206H,8-28,41-63,140H2,1-7H3,(H,168,213)(H,169,223)(H,170,207)(H,171,215)(H,172,217)(H,173,216)(H,174,218)(H,175,227)(H,176,228)(H,177,230)(H,178,229)(H,179,214)(H,180,219)(H,181,224)(H,182,233)(H,183,236)(H,184,212)(H,185,231)(H,186,220)(H,187,225)(H,188,226)(H,189,234)(H,190,221)(H,191,232)(H,192,222)(H,193,235)(H,208,209)(H,210,211)(H,238,239)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.69E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520481
(CHEMBL4446775)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102-127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)118(222)170-67(6)106(210)189-95(124(228)191-101(64(2)3)130(234)235)63-237-236-62-94(123(227)180-83(27-17-49-165-137(153)154)112(216)178-85(116(220)192-102)29-19-51-167-139(157)158)190-120(224)87(54-72-33-39-75(201)40-34-72)182-113(217)84(28-18-50-166-138(155)156)177-110(214)81(25-15-47-163-135(149)150)175-109(213)80(24-14-46-162-134(147)148)176-111(215)82(26-16-48-164-136(151)152)179-121(225)90(57-99(206)207)183-119(223)88(55-73-35-41-76(202)42-36-73)184-125(229)96-30-20-52-194(96)129(233)93(61-197)188-115(219)79(23-13-45-161-133(145)146)174-104(208)66(5)169-117(221)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)68(7)171-126(230)100(140)69(8)198/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,221)(H,170,222)(H,171,230)(H,172,203)(H,173,209)(H,174,208)(H,175,213)(H,176,215)(H,177,214)(H,178,216)(H,179,225)(H,180,227)(H,181,212)(H,182,217)(H,183,223)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,210)(H,190,224)(H,191,228)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.71E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520488
(CHEMBL4448288)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O45/c1-8-65(4)102(127(235)193-103(68(7)203)128(236)183-87(54-98(208)209)115(223)169-66(5)104(212)184-94(62-200)124(232)191-101(64(2)3)130(238)239)192-114(222)83(27-17-49-167-139(157)158)174-110(218)79(23-13-45-163-135(149)150)176-120(228)90(58-196)188-118(226)85(52-70-31-37-73(205)38-32-70)180-111(219)80(24-14-46-164-136(151)152)173-108(216)77(21-11-43-161-133(145)146)171-107(215)76(20-10-42-160-132(143)144)172-109(217)78(22-12-44-162-134(147)148)175-119(227)88(55-99(210)211)181-116(224)86(53-71-33-39-74(206)40-34-71)182-125(233)96-28-18-50-194(96)129(237)95(63-201)190-113(221)82(26-16-48-166-138(155)156)178-121(229)91(59-197)187-117(225)84(51-69-29-35-72(204)36-30-69)179-106(214)75(19-9-41-159-131(141)142)170-97(207)56-168-105(213)89(57-195)185-123(231)92(60-198)186-112(220)81(25-15-47-165-137(153)154)177-122(230)93(61-199)189-126(234)100(140)67(6)202/h29-40,64-68,75-96,100-103,195-206H,8-28,41-63,140H2,1-7H3,(H,168,213)(H,169,223)(H,170,207)(H,171,215)(H,172,217)(H,173,216)(H,174,218)(H,175,227)(H,176,228)(H,177,230)(H,178,229)(H,179,214)(H,180,219)(H,181,224)(H,182,233)(H,183,236)(H,184,212)(H,185,231)(H,186,220)(H,187,225)(H,188,226)(H,189,234)(H,190,221)(H,191,232)(H,192,222)(H,193,235)(H,208,209)(H,210,211)(H,238,239)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 4 subunit alpha
(Rattus norvegicus (Rat)) | BDBM50520483
(CHEMBL4524508)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC2=O)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2C[C@@H](O)CN2C1=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C100H172N38O32S4/c1-46(76(108)149)118-89(162)64-42-171-172-43-65-90(163)124-54(17-5-9-27-101)83(156)130-63(38-74(147)148)88(161)123-57(21-14-32-116-99(111)112)82(155)125-59(23-25-71(106)143)80(153)119-47(2)77(150)128-61(20-8-12-30-104)95(168)136-39-50(140)34-68(136)93(166)127-60(24-26-72(107)144)86(159)122-58(22-15-33-117-100(113)114)85(158)133-66(91(164)134-64)44-173-174-45-67(131-78(151)48(3)120-87(160)62(37-73(145)146)129-79(152)53(105)16-13-31-115-98(109)110)92(165)135-75(49(4)139)97(170)138-41-52(142)36-70(138)96(169)137-40-51(141)35-69(137)94(167)126-56(19-7-11-29-103)81(154)121-55(84(157)132-65)18-6-10-28-102/h46-70,75,139-142H,5-45,101-105H2,1-4H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,162)(H,119,153)(H,120,160)(H,121,154)(H,122,159)(H,123,161)(H,124,163)(H,125,155)(H,126,167)(H,127,166)(H,128,150)(H,129,152)(H,130,156)(H,131,151)(H,132,157)(H,133,158)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Inhibition of rat Nav1.4 expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50520492
(CHEMBL4554920)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102-127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)189-95(124(230)191-101(64(2)3)130(236)237)63-239-238-62-94(190-126(232)100(140)67(6)200)123(229)178-81(25-15-47-165-137(153)154)112(218)185-92(60-198)122(228)184-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-84(51-69-29-35-72(202)36-30-69)117(223)186-91(59-197)121(227)177-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(52-70-31-37-73(203)38-32-70)118(224)187-90(58-196)120(226)176-79(23-13-45-163-135(149)150)110(216)174-83(114(220)192-102)27-17-49-167-139(157)158/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,227)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,228)(H,185,218)(H,186,223)(H,187,224)(H,188,219)(H,189,210)(H,190,232)(H,191,230)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50520489
(CHEMBL4455583)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)177-123(229)94-62-238-239-63-95(189-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)185-121(227)90(58-196)186-112(218)81(25-15-47-165-137(153)154)176-120(226)91(59-197)187-126(232)100(140)67(6)200)124(230)178-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(118(224)190-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,229)(H,178,230)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,232)(H,188,219)(H,189,223)(H,190,224)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.23E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520480
(CHEMBL4450578)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)176-120(226)90(58-196)187-117(223)84(51-69-29-35-72(202)36-30-69)180-111(217)80(24-14-46-164-136(151)152)173-108(214)77(21-11-43-161-133(145)146)171-107(213)76(20-10-42-160-132(143)144)172-109(215)78(22-12-44-162-134(147)148)175-119(225)88(55-99(208)209)181-116(222)86(53-71-33-39-74(204)40-34-71)182-125(231)96-28-18-50-194(96)129(235)93(61-199)188-113(219)82(26-16-48-166-138(155)156)178-123(229)94-62-238-239-63-95(190-126(232)100(140)67(6)200)124(230)177-81(25-15-47-165-137(153)154)112(218)186-91(59-197)121(227)185-89(57-195)105(211)168-56-97(205)170-75(19-9-41-159-131(141)142)106(212)179-85(118(224)189-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,230)(H,178,229)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,223)(H,188,219)(H,189,224)(H,190,232)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.78E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520487
(CHEMBL4553407)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2 |r| Show InChI InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(51-69-29-35-72(200)36-30-69)117(221)188-93-61-237-236-60-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(178-122(93)226)26-16-48-166-138(155)156/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.83E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-2
(Rattus norvegicus (Rat)) | BDBM50520486
(CHEMBL4460411)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H231N55O43/c1-10-65(4)102(127(233)193-103(70(9)201)128(234)185-89(56-98(206)207)118(224)170-67(6)106(212)186-94(62-198)124(230)191-101(64(2)3)130(236)237)192-116(222)85(29-19-51-167-139(157)158)178-112(218)83(27-17-49-165-137(153)154)180-122(228)92(60-196)189-120(226)87(54-72-33-39-75(203)40-34-72)182-113(219)84(28-18-50-166-138(155)156)177-110(216)81(25-15-47-163-135(149)150)175-109(215)80(24-14-46-162-134(147)148)176-111(217)82(26-16-48-164-136(151)152)179-121(227)90(57-99(208)209)183-119(225)88(55-73-35-41-76(204)42-36-73)184-125(231)96-30-20-52-194(96)129(235)95(63-199)190-115(221)79(23-13-45-161-133(145)146)174-104(210)66(5)169-117(223)86(53-71-31-37-74(202)38-32-71)181-108(214)77(21-11-43-159-131(141)142)172-97(205)58-168-107(213)91(59-195)187-123(229)93(61-197)188-114(220)78(22-12-44-160-132(143)144)173-105(211)68(7)171-126(232)100(140)69(8)200/h31-42,64-70,77-96,100-103,195-204H,10-30,43-63,140H2,1-9H3,(H,168,213)(H,169,223)(H,170,224)(H,171,232)(H,172,205)(H,173,211)(H,174,210)(H,175,215)(H,176,217)(H,177,216)(H,178,218)(H,179,227)(H,180,228)(H,181,214)(H,182,219)(H,183,225)(H,184,231)(H,185,234)(H,186,212)(H,187,229)(H,188,220)(H,189,226)(H,190,221)(H,191,230)(H,192,222)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.83E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50520493
(CHEMBL4577696)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.99E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50520489
(CHEMBL4455583)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O43S2/c1-8-65(4)102(127(233)193-103(68(7)201)128(234)183-87(54-98(206)207)115(221)169-66(5)104(210)184-92(60-198)122(228)191-101(64(2)3)130(236)237)192-114(220)83(27-17-49-167-139(157)158)174-110(216)79(23-13-45-163-135(149)150)177-123(229)94-62-238-239-63-95(189-117(223)84(51-69-29-35-72(202)36-30-69)179-106(212)75(19-9-41-159-131(141)142)170-97(205)56-168-105(211)89(57-195)185-121(227)90(58-196)186-112(218)81(25-15-47-165-137(153)154)176-120(226)91(59-197)187-126(232)100(140)67(6)200)124(230)178-82(26-16-48-166-138(155)156)113(219)188-93(61-199)129(235)194-50-18-28-96(194)125(231)182-86(53-71-33-39-74(204)40-34-71)116(222)181-88(55-99(208)209)119(225)175-78(22-12-44-162-134(147)148)109(215)172-76(20-10-42-160-132(143)144)107(213)171-77(21-11-43-161-133(145)146)108(214)173-80(24-14-46-164-136(151)152)111(217)180-85(118(224)190-94)52-70-31-37-73(203)38-32-70/h29-40,64-68,75-96,100-103,195-204H,8-28,41-63,140H2,1-7H3,(H,168,211)(H,169,221)(H,170,205)(H,171,213)(H,172,215)(H,173,214)(H,174,216)(H,175,225)(H,176,226)(H,177,229)(H,178,230)(H,179,212)(H,180,217)(H,181,222)(H,182,231)(H,183,234)(H,184,210)(H,185,227)(H,186,218)(H,187,232)(H,188,219)(H,189,223)(H,190,224)(H,191,228)(H,192,220)(H,193,233)(H,206,207)(H,208,209)(H,236,237)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potentia... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-2/beta-2
(Rattus norvegicus (Rat)) | BDBM50520490
(CHEMBL4522506)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O |r| Show InChI InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)118(222)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-109(213)78(22-12-44-160-132(143)144)173-105(209)67(6)171-117(221)86(53-71-31-37-74(200)38-32-71)181-113(217)82(26-16-48-164-136(151)152)176-111(215)80(24-14-46-162-134(147)148)174-110(214)79(23-13-45-161-133(145)146)175-112(216)81(25-15-47-163-135(149)150)178-121(225)90(57-99(206)207)183-119(223)88(55-73-35-41-76(202)42-36-73)184-125(229)96-30-20-52-194(96)129(233)93(61-197)188-115(219)84(28-18-50-166-138(155)156)180-123(227)94-62-236-237-63-95(190-126(230)100(140)69(8)198)124(228)179-83(27-17-49-165-137(153)154)114(218)187-92(60-196)122(226)186-91(59-195)107(211)168-58-97(203)172-77(21-11-43-159-131(141)142)108(212)182-87(120(224)189-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,222)(H,171,221)(H,172,203)(H,173,209)(H,174,214)(H,175,216)(H,176,215)(H,177,213)(H,178,225)(H,179,228)(H,180,227)(H,181,217)(H,182,212)(H,183,223)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,224)(H,190,230)(H,191,210)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hainan University
Curated by ChEMBL
| Assay Description
Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding pot... |
J Med Chem 63: 1564-1575 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01409
BindingDB Entry DOI: 10.7270/Q2SQ93SZ |
More data for this
Ligand-Target Pair | |
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