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BDBM50442971 CHEMBL3085810

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](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=JSOGMSMRQPKZMU-PBDMPTIOSA-N

Data: 2 KI

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 2 hits for monomerid = 50442971   
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))
BDBM50442971
PNG
(CHEMBL3085810)
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](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H73N15O13/c1-28(2)21-36(45(74)58-34(15-10-20-57-50(55)56-3)44(73)59-35(42(54)71)23-29-11-6-4-7-12-29)64-51(79)66-65-49(78)37(24-30-13-8-5-9-14-30)60-48(77)40(27-68)63-46(75)38(25-41(53)70)61-47(76)39(26-67)62-43(72)33(52)22-31-16-18-32(69)19-17-31/h4-9,11-14,16-19,28,33-40,67-69H,10,15,20-27,52H2,1-3H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,72)(H,63,75)(H,65,78)(H3,55,56,57)(H2,64,66,79)/t33-,34+,35+,36+,37+,38+,39+,40+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.210n/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)

More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442971
PNG
(CHEMBL3085810)
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](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H73N15O13/c1-28(2)21-36(45(74)58-34(15-10-20-57-50(55)56-3)44(73)59-35(42(54)71)23-29-11-6-4-7-12-29)64-51(79)66-65-49(78)37(24-30-13-8-5-9-14-30)60-48(77)40(27-68)63-46(75)38(25-41(53)70)61-47(76)39(26-67)62-43(72)33(52)22-31-16-18-32(69)19-17-31/h4-9,11-14,16-19,28,33-40,67-69H,10,15,20-27,52H2,1-3H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,72)(H,63,75)(H,65,78)(H3,55,56,57)(H2,64,66,79)/t33-,34+,35+,36+,37+,38+,39+,40+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/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)

More data for this
Ligand-Target Pair