Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor type A' and Ligand = 'BDBM50517379'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50517379 (CHEMBL4453982) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C87H129N13O27S/c1-4-5-28-64(82(114)100-71(51-79(110)111)86(118)97-66(80(88)112)47-58-25-19-18-20-26-58)96-84(116)69(49-61-52-91-63-29-24-23-27-62(61)63)94-74(103)53-92-81(113)67(46-57(2)3)98-83(115)68(48-59-32-34-60(35-33-59)56-128(121,122)123)99-85(117)70(50-78(108)109)95-76(105)55-127-45-43-125-41-39-90-75(104)54-126-44-42-124-40-38-89-72(101)37-36-65(87(119)120)93-73(102)30-21-16-14-12-10-8-6-7-9-11-13-15-17-22-31-77(106)107/h18-20,23-27,29,32-35,52,57,64-71,91H,4-17,21-22,28,30-31,36-51,53-56H2,1-3H3,(H2,88,112)(H,89,101)(H,90,104)(H,92,113)(H,93,102)(H,94,103)(H,95,105)(H,96,116)(H,97,118)(H,98,115)(H,99,117)(H,100,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t64-,65-,66-,67-,68-,69-,70-,71-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.245	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay				J Med Chem 62: 1407-1419 (2019) Article DOI: 10.1021/acs.jmedchem.8b01558 BindingDB Entry DOI: 10.7270/Q2K64NF5
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50517379 (CHEMBL4453982) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(CS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C87H129N13O27S/c1-4-5-28-64(82(114)100-71(51-79(110)111)86(118)97-66(80(88)112)47-58-25-19-18-20-26-58)96-84(116)69(49-61-52-91-63-29-24-23-27-62(61)63)94-74(103)53-92-81(113)67(46-57(2)3)98-83(115)68(48-59-32-34-60(35-33-59)56-128(121,122)123)99-85(117)70(50-78(108)109)95-76(105)55-127-45-43-125-41-39-90-75(104)54-126-44-42-124-40-38-89-72(101)37-36-65(87(119)120)93-73(102)30-21-16-14-12-10-8-6-7-9-11-13-15-17-22-31-77(106)107/h18-20,23-27,29,32-35,52,57,64-71,91H,4-17,21-22,28,30-31,36-51,53-56H2,1-3H3,(H2,88,112)(H,89,101)(H,90,104)(H,92,113)(H,93,102)(H,94,103)(H,95,105)(H,96,116)(H,97,118)(H,98,115)(H,99,117)(H,100,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t64-,65-,66-,67-,68-,69-,70-,71-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.0676	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay				J Med Chem 62: 1407-1419 (2019) Article DOI: 10.1021/acs.jmedchem.8b01558 BindingDB Entry DOI: 10.7270/Q2K64NF5
					More data for this Ligand-Target Pair