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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'scheideler' and Initial = 'ma'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110268
PNG
(CHEMBL2369895 | CSNLSTCVLGKLSQELc[DKLQK]YPRTNTGSGT...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@H]-1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](-[#7])=O
Show InChI InChI=1S/C144H241N43O48S2/c1-65(2)47-85(174-139(231)110(70(11)12)182-136(228)98(64-237)180-141(233)113(73(15)194)185-135(227)97(62-191)179-129(221)89(51-69(9)10)171-130(222)90(53-103(150)199)172-134(226)95(60-189)177-116(208)77(147)63-236)117(209)157-56-106(202)160-78(25-17-19-41-145)119(211)168-88(50-68(7)8)128(220)178-96(61-190)133(225)166-83(36-39-102(149)198)123(215)164-84(37-40-109(205)206)124(216)170-87(49-67(5)6)127(219)173-92-55-105(201)155-43-21-27-80(162-122(214)82(35-38-101(148)197)165-126(218)86(48-66(3)4)169-120(212)79(163-131(92)223)26-18-20-42-146)121(213)176-93(52-75-31-33-76(196)34-32-75)142(234)187-46-24-30-100(187)137(229)167-81(28-22-44-156-144(153)154)125(217)184-112(72(14)193)140(232)175-91(54-104(151)200)132(224)183-111(71(13)192)138(230)159-57-107(203)161-94(59-188)118(210)158-58-108(204)181-114(74(16)195)143(235)186-45-23-29-99(186)115(152)207/h31-34,65-74,77-100,110-114,188-196,236-237H,17-30,35-64,145-147H2,1-16H3,(H2,148,197)(H2,149,198)(H2,150,199)(H2,151,200)(H2,152,207)(H,155,201)(H,157,209)(H,158,210)(H,159,230)(H,160,202)(H,161,203)(H,162,214)(H,163,223)(H,164,215)(H,165,218)(H,166,225)(H,167,229)(H,168,211)(H,169,212)(H,170,216)(H,171,222)(H,172,226)(H,173,219)(H,174,231)(H,175,232)(H,176,213)(H,177,208)(H,178,220)(H,179,221)(H,180,233)(H,181,204)(H,182,228)(H,183,224)(H,184,217)(H,185,227)(H,205,206)(H4,153,154,156)/t71-,72-,73-,74-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93?,94+,95+,96+,97+,98+,99-,100-,110+,111+,112+,113+,114+/m1/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.0230n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50024170
PNG
(CHEMBL2369912)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@H]-1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2cn(-[#7])cn2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](-[#7])=O
Show InChI InChI=1S/C146H243N45O47S2/c1-67(2)46-87(177-141(234)112(72(11)12)185-138(231)101(65-240)183-143(236)115(75(15)198)188-137(230)100(63-195)182-130(223)91(50-71(9)10)173-132(225)93(53-105(151)202)175-136(229)98(61-193)180-118(211)80(149)64-239)119(212)159-56-108(205)163-81(26-17-20-40-147)121(214)170-90(49-70(7)8)129(222)181-99(62-194)135(228)168-85(36-38-104(150)201)124(217)167-86(37-39-111(208)209)125(218)172-89(48-69(5)6)128(221)176-95-55-107(204)157-42-22-19-28-83(165-131(224)92(52-78-59-189(156)66-162-78)174-127(220)88(47-68(3)4)171-122(215)82(166-133(95)226)27-18-21-41-148)123(216)179-96(51-77-32-34-79(200)35-33-77)144(237)191-45-25-31-103(191)139(232)169-84(29-23-43-158-146(154)155)126(219)187-114(74(14)197)142(235)178-94(54-106(152)203)134(227)186-113(73(13)196)140(233)161-57-109(206)164-97(60-192)120(213)160-58-110(207)184-116(76(16)199)145(238)190-44-24-30-102(190)117(153)210/h32-35,59,66-76,80-103,112-116,192-200,239-240H,17-31,36-58,60-65,147-149,156H2,1-16H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,210)(H,157,204)(H,159,212)(H,160,213)(H,161,233)(H,163,205)(H,164,206)(H,165,224)(H,166,226)(H,167,217)(H,168,228)(H,169,232)(H,170,214)(H,171,215)(H,172,218)(H,173,225)(H,174,220)(H,175,229)(H,176,221)(H,177,234)(H,178,235)(H,179,216)(H,180,211)(H,181,222)(H,182,223)(H,183,236)(H,184,207)(H,185,231)(H,186,227)(H,187,219)(H,188,230)(H,208,209)(H4,154,155,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.0500n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110272
PNG
(CHEMBL2369907 | CSNLSTCVLGKLSQELc[DKLHK]YPRTNTGSGT...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2cn(N)cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C146H243N45O47S2/c1-67(2)46-87(177-141(234)112(72(11)12)185-138(231)101(65-240)183-143(236)115(75(15)198)188-137(230)100(63-195)182-130(223)91(50-71(9)10)173-132(225)93(53-105(151)202)175-136(229)98(61-193)180-118(211)80(149)64-239)119(212)159-56-108(205)163-81(26-17-20-40-147)121(214)170-90(49-70(7)8)129(222)181-99(62-194)135(228)168-85(36-38-104(150)201)124(217)167-86(37-39-111(208)209)125(218)172-89(48-69(5)6)128(221)176-95-55-107(204)157-42-22-19-28-83(165-131(224)92(52-78-59-189(156)66-162-78)174-127(220)88(47-68(3)4)171-122(215)82(166-133(95)226)27-18-21-41-148)123(216)179-96(51-77-32-34-79(200)35-33-77)144(237)191-45-25-31-103(191)139(232)169-84(29-23-43-158-146(154)155)126(219)187-114(74(14)197)142(235)178-94(54-106(152)203)134(227)186-113(73(13)196)140(233)161-57-109(206)164-97(60-192)120(213)160-58-110(207)184-116(76(16)199)145(238)190-44-24-30-102(190)117(153)210/h32-35,59,66-76,80-103,112-116,192-200,239-240H,17-31,36-58,60-65,147-149,156H2,1-16H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,210)(H,157,204)(H,159,212)(H,160,213)(H,161,233)(H,163,205)(H,164,206)(H,165,224)(H,166,226)(H,167,217)(H,168,228)(H,169,232)(H,170,214)(H,171,215)(H,172,218)(H,173,225)(H,174,220)(H,175,229)(H,176,221)(H,177,234)(H,178,235)(H,179,216)(H,180,211)(H,181,222)(H,182,223)(H,183,236)(H,184,207)(H,185,231)(H,186,227)(H,187,219)(H,188,230)(H,208,209)(H4,154,155,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96?,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.0510n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110265
PNG
(CHEMBL2369886 | CSNLSTCVLGKLSQELc[DKLHO]YPRTNTGSGT...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@H]-1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2cn(-[#7])cn2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](-[#7])=O
Show InChI InChI=1S/C145H241N45O47S2/c1-66(2)45-86(176-140(233)111(71(11)12)184-137(230)100(64-239)182-142(235)114(74(15)197)187-136(229)99(62-194)181-129(222)90(49-70(9)10)172-131(224)92(52-104(150)201)174-135(228)97(60-192)179-117(210)79(148)63-238)118(211)158-55-107(204)162-80(25-17-19-39-146)120(213)169-89(48-69(7)8)128(221)180-98(61-193)134(227)167-84(35-37-103(149)200)123(216)166-85(36-38-110(207)208)124(217)171-88(47-68(5)6)127(220)175-94-54-106(203)156-41-21-27-82(165-130(223)91(51-77-58-188(155)65-161-77)173-126(219)87(46-67(3)4)170-121(214)81(164-132(94)225)26-18-20-40-147)122(215)178-95(50-76-31-33-78(199)34-32-76)143(236)190-44-24-30-102(190)138(231)168-83(28-22-42-157-145(153)154)125(218)186-113(73(14)196)141(234)177-93(53-105(151)202)133(226)185-112(72(13)195)139(232)160-56-108(205)163-96(59-191)119(212)159-57-109(206)183-115(75(16)198)144(237)189-43-23-29-101(189)116(152)209/h31-34,58,65-75,79-102,111-115,191-199,238-239H,17-30,35-57,59-64,146-148,155H2,1-16H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,209)(H,156,203)(H,158,211)(H,159,212)(H,160,232)(H,162,204)(H,163,205)(H,164,225)(H,165,223)(H,166,216)(H,167,227)(H,168,231)(H,169,213)(H,170,214)(H,171,217)(H,172,224)(H,173,219)(H,174,228)(H,175,220)(H,176,233)(H,177,234)(H,178,215)(H,179,210)(H,180,221)(H,181,222)(H,182,235)(H,183,206)(H,184,230)(H,185,226)(H,186,218)(H,187,229)(H,207,208)(H4,153,154,157)/t72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95?,96+,97+,98+,99+,100+,101-,102-,111+,112+,113+,114+,115+/m1/s1
PDB

Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.0690n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110275
PNG
(CGNLSTCBLGTYTQDF[DKFHO]YPQTAIGVGAP-amide | CHEMBL2...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCC[C@H](NC(Cc2cnc[nH]2)C(=O)NC(Cc2ccccc2)C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C152H229N39O43S2/c1-16-18-39-94(171-143(225)108(73-236)183-150(232)125(84(15)196)189-142(224)107(71-192)182-135(217)99(57-76(5)6)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235)132(214)175-98(56-75(3)4)130(212)162-69-118(205)185-122(81(12)193)148(230)180-101(60-87-37-26-21-27-38-87)141(223)188-124(83(14)195)149(231)173-95(48-50-111(155)198)133(215)179-105(65-119(206)207)140(222)177-100(59-86-35-24-20-25-36-86)136(218)178-104-64-114(201)160-53-30-41-93(168-102(62-89-66-159-74-165-89)137(219)174-97(58-85-33-22-19-23-34-85)126(208)92(170-139(104)221)40-28-29-52-153)131(213)181-106(61-88-44-46-90(197)47-45-88)152(234)191-55-32-43-110(191)144(226)172-96(49-51-112(156)199)134(216)187-123(82(13)194)147(229)167-79(10)128(210)186-121(78(9)17-2)146(228)164-70-117(204)184-120(77(7)8)145(227)163-67-115(202)166-80(11)151(233)190-54-31-42-109(190)127(158)209/h19-27,33-38,44-47,66,74-84,91-110,120-125,168,192-197,235-236H,16-18,28-32,39-43,48-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,214)(H,176,220)(H,177,222)(H,178,218)(H,179,215)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
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0.0690n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110273
PNG
(CGNLSTCMLGTYTQDFc[DKFHK]FPQTAIGVGAP-amide | CHEMBL...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCC[C@H](NC(Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C152H229N39O43S3/c1-16-78(8)121(146(228)164-70-117(204)184-120(77(6)7)145(227)163-67-115(202)166-80(10)151(233)190-53-30-40-109(190)127(158)209)186-128(210)79(9)167-147(229)123(82(12)194)187-134(216)95(47-49-112(156)199)172-144(226)110-41-31-54-191(110)152(234)106(61-87-36-24-19-25-37-87)181-131(213)93-39-27-29-52-160-114(201)64-104(139(221)170-92(38-26-28-51-153)126(208)97(58-85-32-20-17-21-33-85)174-137(219)102(168-93)62-89-66-159-74-165-89)178-136(218)100(59-86-34-22-18-23-35-86)177-140(222)105(65-119(206)207)179-132(214)94(46-48-111(155)198)173-149(231)124(83(13)195)188-141(223)101(60-88-42-44-90(197)45-43-88)180-148(230)122(81(11)193)185-118(205)69-162-130(212)98(56-75(2)3)175-133(215)96(50-55-237-15)171-143(225)108(73-236)183-150(232)125(84(14)196)189-142(224)107(71-192)182-135(217)99(57-76(4)5)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235/h17-25,32-37,42-45,66,74-84,91-110,120-125,168,192-197,235-236H,16,26-31,38-41,46-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,215)(H,176,220)(H,177,222)(H,178,218)(H,179,214)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099628
PNG
(3-[1,4']Bipiperidinyl-1'-ylmethyl-2-phenyl-quinoli...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C35H46N4O/c1-26(27-13-5-2-6-14-27)36-35(40)33-30-17-9-10-18-32(30)37-34(28-15-7-3-8-16-28)31(33)25-38-23-19-29(20-24-38)39-21-11-4-12-22-39/h3,7-10,15-18,26-27,29H,2,4-6,11-14,19-25H2,1H3,(H,36,40)/t26-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099638
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)N1CCN(Cc2c(nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)-c2ccccc2)CC1
Show InChI InChI=1S/C32H42N4O/c1-23(2)36-20-18-35(19-21-36)22-28-30(32(37)33-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)34-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,33,37)/t24-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099631
PNG
(3-(4-Morpholin-4-yl-piperidin-1-ylmethyl)-2-phenyl...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCOCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C34H44N4O2/c1-25(26-10-4-2-5-11-26)35-34(39)32-29-14-8-9-15-31(29)36-33(27-12-6-3-7-13-27)30(32)24-37-18-16-28(17-19-37)38-20-22-40-23-21-38/h3,6-9,12-15,25-26,28H,2,4-5,10-11,16-24H2,1H3,(H,35,39)/t25-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099631
PNG
(3-(4-Morpholin-4-yl-piperidin-1-ylmethyl)-2-phenyl...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCOCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C34H44N4O2/c1-25(26-10-4-2-5-11-26)35-34(39)32-29-14-8-9-15-31(29)36-33(27-12-6-3-7-13-27)30(32)24-37-18-16-28(17-19-37)38-20-22-40-23-21-38/h3,6-9,12-15,25-26,28H,2,4-5,10-11,16-24H2,1H3,(H,35,39)/t25-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099640
PNG
(3-[1,4']Bipiperidinyl-1'-ylmethyl-2-phenyl-quinoli...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C33H44N4O/c1-24(33(2,3)4)34-32(38)30-27-15-9-10-16-29(27)35-31(25-13-7-5-8-14-25)28(30)23-36-21-17-26(18-22-36)37-19-11-6-12-20-37/h5,7-10,13-16,24,26H,6,11-12,17-23H2,1-4H3,(H,34,38)/t24-/m0/s1
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099637
PNG
(3-(4-Isobutyryl-piperazin-1-ylmethyl)-2-phenyl-qui...)
Show SMILES CC(C)C(=O)N1CCN(Cc2c(nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)-c2ccccc2)CC1
Show InChI InChI=1S/C33H42N4O2/c1-23(2)33(39)37-20-18-36(19-21-37)22-28-30(32(38)34-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)35-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,34,38)/t24-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099643
PNG
(3-(4-Cyclohexyl-piperazin-1-ylmethyl)-2-phenyl-qui...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCN(CC2)C2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099632
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)[C@H](NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H40N4O/c1-24(2)32(26-13-7-5-8-14-26)36-34(39)31-28-17-11-12-18-30(28)35-33(27-15-9-6-10-16-27)29(31)23-37-19-21-38(22-20-37)25(3)4/h5-18,24-25,32H,19-23H2,1-4H3,(H,36,39)/t32-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099637
PNG
(3-(4-Isobutyryl-piperazin-1-ylmethyl)-2-phenyl-qui...)
Show SMILES CC(C)C(=O)N1CCN(Cc2c(nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)-c2ccccc2)CC1
Show InChI InChI=1S/C33H42N4O2/c1-23(2)33(39)37-20-18-36(19-21-37)22-28-30(32(38)34-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)35-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,34,38)/t24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099626
PNG
(3-[1,4']Bipiperidinyl-1'-ylmethyl-2-phenyl-quinoli...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-18-10-11-19-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-24-20-29(21-25-39)40-22-12-5-13-23-40/h3-4,6-11,14-19,29,32H,2,5,12-13,20-26H2,1H3,(H,38,41)/t32-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099632
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)[C@H](NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H40N4O/c1-24(2)32(26-13-7-5-8-14-26)36-34(39)31-28-17-11-12-18-30(28)35-33(27-15-9-6-10-16-27)29(31)23-37-19-21-38(22-20-37)25(3)4/h5-18,24-25,32H,19-23H2,1-4H3,(H,36,39)/t32-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099643
PNG
(3-(4-Cyclohexyl-piperazin-1-ylmethyl)-2-phenyl-qui...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCN(CC2)C2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099628
PNG
(3-[1,4']Bipiperidinyl-1'-ylmethyl-2-phenyl-quinoli...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C35H46N4O/c1-26(27-13-5-2-6-14-27)36-35(40)33-30-17-9-10-18-32(30)37-34(28-15-7-3-8-16-28)31(33)25-38-23-19-29(20-24-38)39-21-11-4-12-22-39/h3,7-10,15-18,26-27,29H,2,4-6,11-14,19-25H2,1H3,(H,36,40)/t26-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099634
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N4O/c1-4-29(25-13-7-5-8-14-25)35-33(38)31-27-17-11-12-18-30(27)34-32(26-15-9-6-10-16-26)28(31)23-36-19-21-37(22-20-36)24(2)3/h5-18,24,29H,4,19-23H2,1-3H3,(H,35,38)/t29-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099638
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)N1CCN(Cc2c(nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)-c2ccccc2)CC1
Show InChI InChI=1S/C32H42N4O/c1-23(2)36-20-18-35(19-21-36)22-28-30(32(37)33-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)34-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,33,37)/t24-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099633
PNG
(3-Dimethylaminomethyl-2-phenyl-quinoline-4-carboxy...)
Show SMILES CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H29N3O/c1-4-24(20-13-7-5-8-14-20)30-28(32)26-22-17-11-12-18-25(22)29-27(23(26)19-31(2)3)21-15-9-6-10-16-21/h5-18,24H,4,19H2,1-3H3,(H,30,32)/t24-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099635
PNG
(2-Phenyl-3-piperazin-1-ylmethyl-quinoline-4-carbox...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCNCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C29H36N4O/c1-21(22-10-4-2-5-11-22)31-29(34)27-24-14-8-9-15-26(24)32-28(23-12-6-3-7-13-23)25(27)20-33-18-16-30-17-19-33/h3,6-9,12-15,21-22,30H,2,4-5,10-11,16-20H2,1H3,(H,31,34)/t21-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099641
PNG
(3-Dimethylaminomethyl-2-phenyl-quinoline-4-carboxy...)
Show SMILES CC(C)[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H31N3O/c1-20(2)27(21-13-7-5-8-14-21)31-29(33)26-23-17-11-12-18-25(23)30-28(24(26)19-32(3)4)22-15-9-6-10-16-22/h5-18,20,27H,19H2,1-4H3,(H,31,33)/t27-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099635
PNG
(2-Phenyl-3-piperazin-1-ylmethyl-quinoline-4-carbox...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCNCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C29H36N4O/c1-21(22-10-4-2-5-11-22)31-29(34)27-24-14-8-9-15-26(24)32-28(23-12-6-3-7-13-23)25(27)20-33-18-16-30-17-19-33/h3,6-9,12-15,21-22,30H,2,4-5,10-11,16-20H2,1H3,(H,31,34)/t21-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099644
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)N1CCN(Cc2c(nc3ccccc3c2C(=O)NC2CCCCC2)-c2ccccc2)CC1
Show InChI InChI=1S/C30H38N4O/c1-22(2)34-19-17-33(18-20-34)21-26-28(30(35)31-24-13-7-4-8-14-24)25-15-9-10-16-27(25)32-29(26)23-11-5-3-6-12-23/h3,5-6,9-12,15-16,22,24H,4,7-8,13-14,17-21H2,1-2H3,(H,31,35)
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4.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099626
PNG
(3-[1,4']Bipiperidinyl-1'-ylmethyl-2-phenyl-quinoli...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-18-10-11-19-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-24-20-29(21-25-39)40-22-12-5-13-23-40/h3-4,6-11,14-19,29,32H,2,5,12-13,20-26H2,1H3,(H,38,41)/t32-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099627
PNG
(3-Morpholin-4-ylmethyl-2-phenyl-quinoline-4-carbox...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCOCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C29H35N3O2/c1-21(22-10-4-2-5-11-22)30-29(33)27-24-14-8-9-15-26(24)31-28(23-12-6-3-7-13-23)25(27)20-32-16-18-34-19-17-32/h3,6-9,12-15,21-22H,2,4-5,10-11,16-20H2,1H3,(H,30,33)/t21-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099630
PNG
(2-Phenyl-3-piperazin-1-ylmethyl-quinoline-4-carbox...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCNCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H32N4O/c1-2-26(22-11-5-3-6-12-22)33-30(35)28-24-15-9-10-16-27(24)32-29(23-13-7-4-8-14-23)25(28)21-34-19-17-31-18-20-34/h3-16,26,31H,2,17-21H2,1H3,(H,33,35)/t26-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110267
PNG
(CGNLSTCBLGTYTQDFNKFHZYPQTAIGVGAP-amide | CHEMBL236...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)N[C@@H](CCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C152H231N39O44S2/c1-17-20-36-94(171-143(226)108(72-237)183-150(233)125(83(16)196)189-142(225)107(70-192)182-135(218)99(56-75(6)7)176-138(221)103(62-113(157)201)169-116(204)67-161-129(212)91(154)71-236)132(215)175-98(55-74(4)5)130(213)162-68-118(206)185-122(80(13)193)148(231)180-101(59-86-40-44-89(197)45-41-86)141(224)188-124(82(15)195)149(232)173-95(48-50-111(155)199)133(216)179-105(64-119(207)208)140(223)177-100(58-85-34-25-22-26-35-85)136(219)178-104(63-114(158)202)139(222)170-92(37-27-28-52-153)126(209)97(57-84-32-23-21-24-33-84)174-137(220)102(61-88-65-160-73-165-88)168-93(31-18-2)131(214)181-106(60-87-42-46-90(198)47-43-87)152(235)191-54-30-39-110(191)144(227)172-96(49-51-112(156)200)134(217)187-123(81(14)194)147(230)167-78(11)128(211)186-121(77(10)19-3)146(229)164-69-117(205)184-120(76(8)9)145(228)163-66-115(203)166-79(12)151(234)190-53-29-38-109(190)127(159)210/h21-26,32-35,40-47,65,73-83,91-110,120-125,168,192-198,236-237H,17-20,27-31,36-39,48-64,66-72,153-154H2,1-16H3,(H2,155,199)(H2,156,200)(H2,157,201)(H2,158,202)(H2,159,210)(H,160,165)(H,161,212)(H,162,213)(H,163,228)(H,164,229)(H,166,203)(H,167,230)(H,169,204)(H,170,222)(H,171,226)(H,172,227)(H,173,232)(H,174,220)(H,175,215)(H,176,221)(H,177,223)(H,178,219)(H,179,216)(H,180,231)(H,181,214)(H,182,218)(H,183,233)(H,184,205)(H,185,206)(H,186,211)(H,187,217)(H,188,224)(H,189,225)(H,207,208)/t77-,78-,79-,80+,81+,82+,83+,91-,92-,93-,94-,95-,96-,97?,98-,99-,100-,101-,102?,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099634
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N4O/c1-4-29(25-13-7-5-8-14-25)35-33(38)31-27-17-11-12-18-30(27)34-32(26-15-9-6-10-16-26)28(31)23-36-19-21-37(22-20-36)24(2)3/h5-18,24,29H,4,19-23H2,1-3H3,(H,35,38)/t29-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
neuropeptides B/W receptor 1


(Homo sapiens (Human))
BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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6n/an/an/an/an/an/an/an/a



Addiction Research Foundation

Curated by PDSP Ki Database




Genomics 28: 84-91 (1995)


Article DOI: 10.1006/geno.1995.1109
BindingDB Entry DOI: 10.7270/Q2ZG6QRZ
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099627
PNG
(3-Morpholin-4-ylmethyl-2-phenyl-quinoline-4-carbox...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCOCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C29H35N3O2/c1-21(22-10-4-2-5-11-22)30-29(33)27-24-14-8-9-15-26(24)31-28(23-12-6-3-7-13-23)25(27)20-32-16-18-34-19-17-32/h3,6-9,12-15,21-22H,2,4-5,10-11,16-20H2,1H3,(H,30,33)/t21-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099636
PNG
(2-Phenyl-3-piperidin-1-ylmethyl-quinoline-4-carbox...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H33N3O/c1-2-27(23-14-6-3-7-15-23)33-31(35)29-25-18-10-11-19-28(25)32-30(24-16-8-4-9-17-24)26(29)22-34-20-12-5-13-21-34/h3-4,6-11,14-19,27H,2,5,12-13,20-22H2,1H3,(H,33,35)/t27-/m0/s1
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7n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099642
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)C(C)NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C29H38N4O/c1-20(2)22(5)30-29(34)27-24-13-9-10-14-26(24)31-28(23-11-7-6-8-12-23)25(27)19-32-15-17-33(18-16-32)21(3)4/h6-14,20-22H,15-19H2,1-5H3,(H,30,34)
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9.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50099643
PNG
(3-(4-Cyclohexyl-piperazin-1-ylmethyl)-2-phenyl-qui...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCN(CC2)C2CCCCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1
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15.8n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099629
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CCC(CC)NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C29H38N4O/c1-5-23(6-2)30-29(34)27-24-14-10-11-15-26(24)31-28(22-12-8-7-9-13-22)25(27)20-32-16-18-33(19-17-32)21(3)4/h7-15,21,23H,5-6,16-20H2,1-4H3,(H,30,34)
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18.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099630
PNG
(2-Phenyl-3-piperazin-1-ylmethyl-quinoline-4-carbox...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCNCC2)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H32N4O/c1-2-26(22-11-5-3-6-12-22)33-30(35)28-24-15-9-10-16-27(24)32-29(23-13-7-4-8-14-23)25(28)21-34-19-17-31-18-20-34/h3-16,26,31H,2,17-21H2,1H3,(H,33,35)/t26-/m0/s1
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22.2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50099625
PNG
(3-(4-Amino-piperidin-1-ylmethyl)-2-phenyl-quinolin...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C30H38N4O/c1-21(22-10-4-2-5-11-22)32-30(35)28-25-14-8-9-15-27(25)33-29(23-12-6-3-7-13-23)26(28)20-34-18-16-24(31)17-19-34/h3,6-9,12-15,21-22,24H,2,4-5,10-11,16-20,31H2,1H3,(H,32,35)/t21-/m0/s1
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31.2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-[MePhe]-NKB binding to hNK-3-CHO (Chinese hamster ovary) membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099625
PNG
(3-(4-Amino-piperidin-1-ylmethyl)-2-phenyl-quinolin...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C30H38N4O/c1-21(22-10-4-2-5-11-22)32-30(35)28-25-14-8-9-15-27(25)33-29(23-12-6-3-7-13-23)26(28)20-34-18-16-24(31)17-19-34/h3,6-9,12-15,21-22,24H,2,4-5,10-11,16-20,31H2,1H3,(H,32,35)/t21-/m0/s1
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33n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens (Human))
BDBM50110271
PNG
(CGNLSTCMLGTYTQDFNKFHTFPQTAIGVGAP-amide | CHEMBL236...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(N)=O
Show InChI InChI=1S/C150H227N39O44S3/c1-17-75(8)118(143(226)162-67-114(203)182-117(74(6)7)142(225)161-64-112(201)164-77(10)149(232)188-50-29-38-106(188)125(157)208)184-126(209)76(9)165-144(227)121(80(13)193)185-131(214)92(45-47-109(154)198)170-141(224)107-39-30-51-189(107)150(233)103(58-85-35-25-20-26-36-85)179-145(228)119(78(11)191)167-99(59-87-63-158-71-163-87)134(217)172-94(55-83-31-21-18-22-32-83)124(207)90(37-27-28-49-151)168-136(219)101(61-111(156)200)176-133(216)97(56-84-33-23-19-24-34-84)175-137(220)102(62-116(205)206)177-129(212)91(44-46-108(153)197)171-147(230)122(81(14)194)186-138(221)98(57-86-40-42-88(196)43-41-86)178-146(229)120(79(12)192)183-115(204)66-160-128(211)95(53-72(2)3)173-130(213)93(48-52-236-16)169-140(223)105(70-235)181-148(231)123(82(15)195)187-139(222)104(68-190)180-132(215)96(54-73(4)5)174-135(218)100(60-110(155)199)166-113(202)65-159-127(210)89(152)69-234/h18-26,31-36,40-43,63,71-82,89-107,117-123,167,190-196,234-235H,17,27-30,37-39,44-62,64-70,151-152H2,1-16H3,(H2,153,197)(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,208)(H,158,163)(H,159,210)(H,160,211)(H,161,225)(H,162,226)(H,164,201)(H,165,227)(H,166,202)(H,168,219)(H,169,223)(H,170,224)(H,171,230)(H,172,217)(H,173,213)(H,174,218)(H,175,220)(H,176,216)(H,177,212)(H,178,229)(H,179,228)(H,180,215)(H,181,231)(H,182,203)(H,183,204)(H,184,209)(H,185,214)(H,186,221)(H,187,222)(H,205,206)/t75-,76-,77-,78+,79+,80+,81+,82+,89-,90-,91-,92-,93-,94?,95-,96-,97-,98-,99?,100-,101-,102-,103-,104-,105-,106+,107+,117-,118-,119-,120-,121-,122-,123-/m0/s1
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43n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-salmon calcitonin (sCT) binding to human calcitonin receptor I1 expressed in HEK293 cells


J Med Chem 45: 1108-21 (2002)


BindingDB Entry DOI: 10.7270/Q2N015V5
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099641
PNG
(3-Dimethylaminomethyl-2-phenyl-quinoline-4-carboxy...)
Show SMILES CC(C)[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H31N3O/c1-20(2)27(21-13-7-5-8-14-21)31-29(33)26-23-17-11-12-18-25(23)30-28(24(26)19-32(3)4)22-15-9-6-10-16-22/h5-18,20,27H,19H2,1-4H3,(H,31,33)/t27-/m0/s1
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51.6n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
neuropeptides B/W receptor 1


(Homo sapiens (Human))
BDBM50247803
PNG
(Beta-Funeltrexamine | CHEMBL473136 | beta-funaltre...)
Show SMILES COC(=O)\C=C\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
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93n/an/an/an/an/an/an/an/a



Addiction Research Foundation

Curated by PDSP Ki Database




Genomics 28: 84-91 (1995)


Article DOI: 10.1006/geno.1995.1109
BindingDB Entry DOI: 10.7270/Q2ZG6QRZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50099634
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC[C@H](NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N4O/c1-4-29(25-13-7-5-8-14-25)35-33(38)31-27-17-11-12-18-30(27)34-32(26-15-9-6-10-16-26)28(31)23-36-19-21-37(22-20-36)24(2)3/h5-18,24,29H,4,19-23H2,1-3H3,(H,35,38)/t29-/m0/s1
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98.6n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50099632
PNG
(3-(4-Isopropyl-piperazin-1-ylmethyl)-2-phenyl-quin...)
Show SMILES CC(C)[C@H](NC(=O)c1c(CN2CCN(CC2)C(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H40N4O/c1-24(2)32(26-13-7-5-8-14-26)36-34(39)31-28-17-11-12-18-30(28)35-33(27-15-9-6-10-16-27)29(31)23-37-19-21-38(22-20-37)25(3)4/h5-18,24-25,32H,19-23H2,1-4H3,(H,36,39)/t32-/m0/s1
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120n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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144n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
neuropeptides B/W receptor 1


(Homo sapiens (Human))
BDBM50166066
PNG
(CHEMBL362991 | H-Tyr-Pro-Phe-Pro-NH2 | MORPHICEPTI...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
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145n/an/an/an/an/an/an/an/a



Addiction Research Foundation

Curated by PDSP Ki Database




Genomics 28: 84-91 (1995)


Article DOI: 10.1006/geno.1995.1109
BindingDB Entry DOI: 10.7270/Q2ZG6QRZ
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50099633
PNG
(3-Dimethylaminomethyl-2-phenyl-quinoline-4-carboxy...)
Show SMILES CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H29N3O/c1-4-24(20-13-7-5-8-14-20)30-28(32)26-22-17-11-12-18-25(22)29-27(23(26)19-31(2)3)21-15-9-6-10-16-21/h5-18,24H,4,19H2,1-3H3,(H,30,32)/t24-/m0/s1
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172n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50099635
PNG
(2-Phenyl-3-piperazin-1-ylmethyl-quinoline-4-carbox...)
Show SMILES C[C@H](NC(=O)c1c(CN2CCNCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C29H36N4O/c1-21(22-10-4-2-5-11-22)31-29(34)27-24-14-8-9-15-26(24)32-28(23-12-6-3-7-13-23)25(27)20-33-18-16-30-17-19-33/h3,6-9,12-15,21-22,30H,2,4-5,10-11,16-20H2,1H3,(H,31,34)/t21-/m0/s1
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172n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines


J Med Chem 44: 1675-89 (2001)


BindingDB Entry DOI: 10.7270/Q29C6WQN
More data for this
Ligand-Target Pair
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