BDBM50002506 3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(3-sulfooxy-phenyl)-acryloylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid.NH4OH; hydrate::CHEMBL294086::CHEMBL3144565

SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)\C=C/c1cccc(OS(O)(=O)=O)c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=KBEQIHCWGJPXMI-QTNFWPTDSA-N

Data: 2 IC50

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 = 50002506   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cholecystokinin receptor (Homo sapiens (Human))	BDBM50002506 (3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)\C=C/c1cccc(OS(O)(=O)=O)c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C44H53N7O13S/c1-44(2,3)63-43(59)51-35(24-29-26-47-32-17-8-7-16-31(29)32)41(57)48-33(18-9-10-21-46-37(52)20-19-28-14-11-15-30(22-28)64-65(60,61)62)40(56)50-36(25-38(53)54)42(58)49-34(39(45)55)23-27-12-5-4-6-13-27/h4-8,11-17,19-20,22,26,33-36,47H,9-10,18,21,23-25H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)(H,60,61,62)/t33-,34?,35?,36?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	238	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q21J9BDC
					More data for this Ligand-Target Pair
Cholecystokinin A receptor (Cavia porcellus)	BDBM50002506 (3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)\C=C/c1cccc(OS(O)(=O)=O)c1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C44H53N7O13S/c1-44(2,3)63-43(59)51-35(24-29-26-47-32-17-8-7-16-31(29)32)41(57)48-33(18-9-10-21-46-37(52)20-19-28-14-11-15-30(22-28)64-65(60,61)62)40(56)50-36(25-38(53)54)42(58)49-34(39(45)55)23-27-12-5-4-6-13-27/h4-8,11-17,19-20,22,26,33-36,47H,9-10,18,21,23-25H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)(H,60,61,62)/t33-,34?,35?,36?/m0/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q21J9BDC
					More data for this Ligand-Target Pair