BDBM50406690 CHEMBL2112635

SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=JUBPZDPAPFCWGE-LTDQXZOTSA-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 = 50406690   

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 B receptor (Bos taurus)	BDBM50406690 (CHEMBL2112635) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C47H58N8O13S2/c1-69-20-19-35(43(60)54-39(25-41(57)58)46(63)53-36(42(48)59)21-27-9-3-2-4-10-27)52-45(62)38(23-30-26-49-34-14-8-6-12-32(30)34)50-40(56)24-29-11-5-7-13-33(29)51-44(61)37(55-47(64)65)22-28-15-17-31(18-16-28)70(66,67)68/h2-4,6,8-10,12,14-18,26,29,33,35-39,49,55H,5,7,11,13,19-25H2,1H3,(H2,48,59)(H,50,56)(H,51,61)(H,52,62)(H,53,63)(H,54,60)(H,57,58)(H,64,65)(H,66,67,68)/t29-,33-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of [3H]-propanoyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum				J Med Chem 35: 3774-83 (1992) BindingDB Entry DOI: 10.7270/Q2CC0ZMG
					More data for this Ligand-Target Pair
Cholecystokinin receptor (RAT)	BDBM50406690 (CHEMBL2112635) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc(cc1)S(O)(=O)=O)NC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C47H58N8O13S2/c1-69-20-19-35(43(60)54-39(25-41(57)58)46(63)53-36(42(48)59)21-27-9-3-2-4-10-27)52-45(62)38(23-30-26-49-34-14-8-6-12-32(30)34)50-40(56)24-29-11-5-7-13-33(29)51-44(61)37(55-47(64)65)22-28-15-17-31(18-16-28)70(66,67)68/h2-4,6,8-10,12,14-18,26,29,33,35-39,49,55H,5,7,11,13,19-25H2,1H3,(H2,48,59)(H,50,56)(H,51,61)(H,52,62)(H,53,63)(H,54,60)(H,57,58)(H,64,65)(H,66,67,68)/t29-,33-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	161	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description The compound was tested in vitro for inhibition of specific [3H]-propanoyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membran...				J Med Chem 35: 3774-83 (1992) BindingDB Entry DOI: 10.7270/Q2CC0ZMG
					More data for this Ligand-Target Pair