Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor type A/Gastrin/cholecystokinin type B receptor' and Ligand = 'BDBM50016425'   

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/Gastrin/cholecystokinin type B receptor (Mus musculus-MOUSE)	BDBM50016425 ((S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxyca...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	0.191	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in mouse brain membranes at a KD conce...				J Med Chem 30: 962-8 (1987) BindingDB Entry DOI: 10.7270/Q21J98R1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A/Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50016425 ((S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxyca...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Ability of compound to Inhibit the binding of [125I]BH-CCK-8 to Cholecystokinin receptor in isolated guinea pig brain membranes				J Med Chem 32: 2331-9 (1989) BindingDB Entry DOI: 10.7270/Q2M61NGS
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A/Gastrin/cholecystokinin type B receptor (RAT)	BDBM50016425 ((S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxyca...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Ability of compound to Inhibit the binding of [125I]BH-CCK-8 to Cholecystokinin receptor in isolated rat pancreatic acini				J Med Chem 32: 2331-9 (1989) BindingDB Entry DOI: 10.7270/Q2M61NGS
					More data for this Ligand-Target Pair