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BDBM50045499 CHEMBL3314216

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](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

InChI Key: InChIKey=KDOQBJKFXNUHCE-CTDLPCSJNA-N

Data: 1 KI  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50045499   
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))
BDBM50045499
PNG
(CHEMBL3314216)
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](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C62H81N17O12/c1-33(2)25-47(56(86)71-45(19-12-24-68-61(66)67-4)55(85)72-46(53(65)83)28-37-31-69-43-17-10-8-15-40(37)43)76-62(91)79-78-59(89)48(27-35-13-6-5-7-14-35)75-60(90)52(34(3)80)77-58(88)50(30-51(64)82)74-57(87)49(29-38-32-70-44-18-11-9-16-41(38)44)73-54(84)42(63)26-36-20-22-39(81)23-21-36/h5-11,13-18,20-23,31-34,42,45-50,52,69-70,80-81H,12,19,24-30,63H2,1-4H3,(H2,64,82)(H2,65,83)(H,71,86)(H,72,85)(H,73,84)(H,74,87)(H,75,90)(H,77,88)(H,78,89)(H3,66,67,68)(H2,76,79,91)/t34-,42-,45+,46+,47+,48+,49-,50+,52+/s2
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Article
PubMed
0.0360n/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)

More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (human))
BDBM50045499
PNG
(CHEMBL3314216)
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](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C62H81N17O12/c1-33(2)25-47(56(86)71-45(19-12-24-68-61(66)67-4)55(85)72-46(53(65)83)28-37-31-69-43-17-10-8-15-40(37)43)76-62(91)79-78-59(89)48(27-35-13-6-5-7-14-35)75-60(90)52(34(3)80)77-58(88)50(30-51(64)82)74-57(87)49(29-38-32-70-44-18-11-9-16-41(38)44)73-54(84)42(63)26-36-20-22-39(81)23-21-36/h5-11,13-18,20-23,31-34,42,45-50,52,69-70,80-81H,12,19,24-30,63H2,1-4H3,(H2,64,82)(H2,65,83)(H,71,86)(H,72,85)(H,73,84)(H,74,87)(H,75,90)(H,77,88)(H,78,89)(H3,66,67,68)(H2,76,79,91)/t34-,42-,45+,46+,47+,48+,49-,50+,52+/s2
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Article
PubMed
n/an/an/an/a 1n/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)

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


(Rattus norvegicus)
BDBM50045499
PNG
(CHEMBL3314216)
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](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C62H81N17O12/c1-33(2)25-47(56(86)71-45(19-12-24-68-61(66)67-4)55(85)72-46(53(65)83)28-37-31-69-43-17-10-8-15-40(37)43)76-62(91)79-78-59(89)48(27-35-13-6-5-7-14-35)75-60(90)52(34(3)80)77-58(88)50(30-51(64)82)74-57(87)49(29-38-32-70-44-18-11-9-16-41(38)44)73-54(84)42(63)26-36-20-22-39(81)23-21-36/h5-11,13-18,20-23,31-34,42,45-50,52,69-70,80-81H,12,19,24-30,63H2,1-4H3,(H2,64,82)(H2,65,83)(H,71,86)(H,72,85)(H,73,84)(H,74,87)(H,75,90)(H,77,88)(H,78,89)(H3,66,67,68)(H2,76,79,91)/t34-,42-,45+,46+,47+,48+,49-,50+,52+/s2
Reactome pathway
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PC sid
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Article
PubMed
n/an/an/an/a 4.10n/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)

More data for this
Ligand-Target Pair