BindingDB logo
myBDB logout

BDBM50045518 CHEMBL3314213

SMILES: CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

InChI Key: InChIKey=PEDMNIAKRCFYLV-MKBOAIOINA-N

Data: 1 KI  2 EC50

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 3 hits for monomerid = 50045518   
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))
BDBM50045518
PNG
(CHEMBL3314213)
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]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C60H79N17O11/c1-34(2)27-45(54(83)69-43(15-9-23-67-59(64)65-3)53(82)70-44(51(63)80)31-38-33-68-42-14-8-7-13-40(38)42)74-60(88)76-75-56(85)47(29-35-11-5-4-6-12-35)72-57(86)49-16-10-26-77(49)58(87)48(32-50(62)79)73-55(84)46(30-37-21-24-66-25-22-37)71-52(81)41(61)28-36-17-19-39(78)20-18-36/h4-8,11-14,17-22,24-25,33-34,41,43-49,68,78H,9-10,15-16,23,26-32,61H2,1-3H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,86)(H,73,84)(H,75,85)(H3,64,65,67)(H2,74,76,88)/t41-,43+,44+,45+,46-,47+,48+,49+/s2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.0960n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of radioligand from human KISS1R transfected in CHO cells


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50045518
PNG
(CHEMBL3314213)
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]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C60H79N17O11/c1-34(2)27-45(54(83)69-43(15-9-23-67-59(64)65-3)53(82)70-44(51(63)80)31-38-33-68-42-14-8-7-13-40(38)42)74-60(88)76-75-56(85)47(29-35-11-5-4-6-12-35)72-57(86)49-16-10-26-77(49)58(87)48(32-50(62)79)73-55(84)46(30-37-21-24-66-25-22-37)71-52(81)41(61)28-36-17-19-39(78)20-18-36/h4-8,11-14,17-22,24-25,33-34,41,43-49,68,78H,9-10,15-16,23,26-32,61H2,1-3H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,86)(H,73,84)(H,75,85)(H3,64,65,67)(H2,74,76,88)/t41-,43+,44+,45+,46-,47+,48+,49+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 13n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50045518
PNG
(CHEMBL3314213)
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]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C60H79N17O11/c1-34(2)27-45(54(83)69-43(15-9-23-67-59(64)65-3)53(82)70-44(51(63)80)31-38-33-68-42-14-8-7-13-40(38)42)74-60(88)76-75-56(85)47(29-35-11-5-4-6-12-35)72-57(86)49-16-10-26-77(49)58(87)48(32-50(62)79)73-55(84)46(30-37-21-24-66-25-22-37)71-52(81)41(61)28-36-17-19-39(78)20-18-36/h4-8,11-14,17-22,24-25,33-34,41,43-49,68,78H,9-10,15-16,23,26-32,61H2,1-3H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,86)(H,73,84)(H,75,85)(H3,64,65,67)(H2,74,76,88)/t41-,43+,44+,45+,46-,47+,48+,49+/s2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.20n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair