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BDBM50002480 3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(3,4-dimethoxy-phenyl)-acryloylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate::CHEMBL3144548::CHEMBL408394

SMILES: COc1ccc(\C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC

InChI Key: InChIKey=OMBMAJUHTNLCKP-QTNFWPTDSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50002480   
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
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50002480
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES COc1ccc(\C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC
Show InChI InChI=1S/C46H57N7O11/c1-46(2,3)64-45(61)53-35(25-30-27-49-32-16-10-9-15-31(30)32)43(59)50-33(17-11-12-22-48-39(54)21-19-29-18-20-37(62-4)38(24-29)63-5)42(58)52-36(26-40(55)56)44(60)51-34(41(47)57)23-28-13-7-6-8-14-28/h6-10,13-16,18-21,24,27,33-36,49H,11-12,17,22-23,25-26H2,1-5H3,(H2,47,57)(H,48,54)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,55,56)/t33-,34?,35?,36?/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex


J Med Chem 35: 2007-14 (1992)


Article DOI: 10.1021/jm00089a010
BindingDB Entry DOI: 10.7270/Q21J9BDC
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50002480
PNG
(3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...)
Show SMILES COc1ccc(\C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC
Show InChI InChI=1S/C46H57N7O11/c1-46(2,3)64-45(61)53-35(25-30-27-49-32-16-10-9-15-31(30)32)43(59)50-33(17-11-12-22-48-39(54)21-19-29-18-20-37(62-4)38(24-29)63-5)42(58)52-36(26-40(55)56)44(60)51-34(41(47)57)23-28-13-7-6-8-14-28/h6-10,13-16,18-21,24,27,33-36,49H,11-12,17,22-23,25-26H2,1-5H3,(H2,47,57)(H,48,54)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,55,56)/t33-,34?,35?,36?/m0/s1
MMDB

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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.


J Med Chem 35: 2007-14 (1992)


Article DOI: 10.1021/jm00089a010
BindingDB Entry DOI: 10.7270/Q21J9BDC
More data for this
Ligand-Target Pair