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BDBM50520481 CHEMBL4446775

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

InChI Key: InChIKey=SUFOPPWKGFOQKP-JHKJEGEHSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50520481   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))		BDBM50520481
PNG
(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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.45E+3n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))		BDBM50520481
PNG
(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/an/a 1.71E+3n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha9/alpha10


(RAT-Rattus norvegicus)		BDBM50520481
PNG
(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/an/a 5n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-4


(Rattus norvegicus (Rat))		BDBM50520481
PNG
(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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Hainan University

Curated by ChEMBL


Assay Description
Antagonist activity at rat alpha3beta4 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
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-2


(Rattus norvegicus (Rat))		BDBM50520481
PNG
(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
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.74E+3n/an/an/an/an/an/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
More data for this
Ligand-Target Pair