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BDBM50442965 CHEMBL3086282

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](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=IHHPKTVZOVMJHK-GWANQGRHSA-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 = 50442965   
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))
BDBM50442965
PNG
(CHEMBL3086282)
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](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0320n/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)
BDBM50442965
PNG
(CHEMBL3086282)
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](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0510n/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