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BDBM50442977 CHEMBL3085806

SMILES: CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=SVSKWIOARLZLTB-JVDOQQLISA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50442977   
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
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50442977
PNG
(CHEMBL3085806)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H83N19O13/c1-34(2)24-44(55(88)72-42(21-13-23-70-61(67)68-3)54(87)73-43(52(66)85)26-35-14-6-4-7-15-35)79-62(94)81-80-60(93)45(27-36-16-8-5-9-17-36)75-59(92)49(33-82)78-58(91)48(30-51(65)84)77-56(89)46(28-38-32-71-41-20-11-10-19-39(38)41)76-57(90)47(29-50(64)83)74-53(86)40(63)25-37-18-12-22-69-31-37/h4-12,14-20,22,31-32,34,40,42-49,71,82H,13,21,23-30,33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,72,88)(H,73,87)(H,74,86)(H,75,92)(H,76,90)(H,77,89)(H,78,91)(H,80,93)(H3,67,68,70)(H2,79,81,94)/t40-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R expressed in CHO cell membranes


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442977
PNG
(CHEMBL3085806)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H83N19O13/c1-34(2)24-44(55(88)72-42(21-13-23-70-61(67)68-3)54(87)73-43(52(66)85)26-35-14-6-4-7-15-35)79-62(94)81-80-60(93)45(27-36-16-8-5-9-17-36)75-59(92)49(33-82)78-58(91)48(30-51(65)84)77-56(89)46(28-38-32-71-41-20-11-10-19-39(38)41)76-57(90)47(29-50(64)83)74-53(86)40(63)25-37-18-12-22-69-31-37/h4-12,14-20,22,31-32,34,40,42-49,71,82H,13,21,23-30,33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,72,88)(H,73,87)(H,74,86)(H,75,92)(H,76,90)(H,77,89)(H,78,91)(H,80,93)(H3,67,68,70)(H2,79,81,94)/t40-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.140n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair