BindingDB logo
myBDB logout

BDBM50045512 CHEMBL3314229

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

InChI Key: InChIKey=YBPFGXOEWSSHEJ-YHWWVESDSA-N

Data: 2 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 4 hits for monomerid = 50045512   
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))
BDBM50045512
PNG
(CHEMBL3314229)
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](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H82N16O13/c1-34(2)27-46(55(85)70-44(21-14-26-67-61(65)66-5)54(84)71-45(53(64)83)28-37-15-8-6-9-16-37)75-62(91)78-77-59(89)48(29-38-17-10-7-11-18-38)74-60(90)52(35(3)79)76-58(88)50(32-51(63)82)73-57(87)49(31-40-33-68-43-20-13-12-19-42(40)43)72-56(86)47(69-36(4)80)30-39-22-24-41(81)25-23-39/h6-13,15-20,22-25,33-35,44-50,52,68,79,81H,14,21,26-32H2,1-5H3,(H2,63,82)(H2,64,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,65,66,67)(H2,75,78,91)/t35-,44+,45+,46+,47-,48+,49-,50+,52+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.940n/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
BindingDB Entry DOI: 10.7270/Q2SF2XSG
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50045512
PNG
(CHEMBL3314229)
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](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H82N16O13/c1-34(2)27-46(55(85)70-44(21-14-26-67-61(65)66-5)54(84)71-45(53(64)83)28-37-15-8-6-9-16-37)75-62(91)78-77-59(89)48(29-38-17-10-7-11-18-38)74-60(90)52(35(3)79)76-58(88)50(32-51(63)82)73-57(87)49(31-40-33-68-43-20-13-12-19-42(40)43)72-56(86)47(69-36(4)80)30-39-22-24-41(81)25-23-39/h6-13,15-20,22-25,33-35,44-50,52,68,79,81H,14,21,26-32H2,1-5H3,(H2,63,82)(H2,64,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,65,66,67)(H2,75,78,91)/t35-,44+,45+,46+,47-,48+,49-,50+,52+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.90n/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
BindingDB Entry DOI: 10.7270/Q2SF2XSG
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50045512
PNG
(CHEMBL3314229)
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](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H82N16O13/c1-34(2)27-46(55(85)70-44(21-14-26-67-61(65)66-5)54(84)71-45(53(64)83)28-37-15-8-6-9-16-37)75-62(91)78-77-59(89)48(29-38-17-10-7-11-18-38)74-60(90)52(35(3)79)76-58(88)50(32-51(63)82)73-57(87)49(31-40-33-68-43-20-13-12-19-42(40)43)72-56(86)47(69-36(4)80)30-39-22-24-41(81)25-23-39/h6-13,15-20,22-25,33-35,44-50,52,68,79,81H,14,21,26-32H2,1-5H3,(H2,63,82)(H2,64,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,65,66,67)(H2,75,78,91)/t35-,44+,45+,46+,47-,48+,49-,50+,52+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0870n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


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


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
BindingDB Entry DOI: 10.7270/Q2SF2XSG
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50045512
PNG
(CHEMBL3314229)
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](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C62H82N16O13/c1-34(2)27-46(55(85)70-44(21-14-26-67-61(65)66-5)54(84)71-45(53(64)83)28-37-15-8-6-9-16-37)75-62(91)78-77-59(89)48(29-38-17-10-7-11-18-38)74-60(90)52(35(3)79)76-58(88)50(32-51(63)82)73-57(87)49(31-40-33-68-43-20-13-12-19-42(40)43)72-56(86)47(69-36(4)80)30-39-22-24-41(81)25-23-39/h6-13,15-20,22-25,33-35,44-50,52,68,79,81H,14,21,26-32H2,1-5H3,(H2,63,82)(H2,64,83)(H,69,80)(H,70,85)(H,71,84)(H,72,86)(H,73,87)(H,74,90)(H,76,88)(H,77,89)(H3,65,66,67)(H2,75,78,91)/t35-,44+,45+,46+,47-,48+,49-,50+,52+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0380n/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
BindingDB Entry DOI: 10.7270/Q2SF2XSG
More data for this
Ligand-Target Pair