Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50042209   

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
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM21147 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM21147 ((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.630	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50422155 (CHEMBL443825) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(O)cc1 Show InChI InChI=1S/C33H31N5O5/c1-22(2)37(25-17-19-26(39)20-18-25)29(40)21-36-27-15-9-10-16-28(27)38(24-13-7-4-8-14-24)32(42)30(31(36)41)35-33(43)34-23-11-5-3-6-12-23/h3-20,22,30,39H,21H2,1-2H3,(H2,34,35,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50072427 (1-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl)-2,4-d...) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccccc1 Show InChI InChI=1S/C33H31N5O4/c1-23(2)37(25-16-8-4-9-17-25)29(39)22-36-27-20-12-13-21-28(27)38(26-18-10-5-11-19-26)32(41)30(31(36)40)35-33(42)34-24-14-6-3-7-15-24/h3-21,23,30H,22H2,1-2H3,(H2,34,35,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50422157 (CHEMBL345786) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C33H30FN5O4/c1-22(2)38(26-19-17-23(34)18-20-26)29(40)21-37-27-15-9-10-16-28(27)39(25-13-7-4-8-14-25)32(42)30(31(37)41)36-33(43)35-24-11-5-3-6-12-24/h3-20,22,30H,21H2,1-2H3,(H2,35,36,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50422156 (CHEMBL346179) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C34H31N5O6/c1-22(2)38(26-19-17-23(18-20-26)33(43)44)29(40)21-37-27-15-9-10-16-28(27)39(25-13-7-4-8-14-25)32(42)30(31(37)41)36-34(45)35-24-11-5-3-6-12-24/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50422155 (CHEMBL443825) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(O)cc1 Show InChI InChI=1S/C33H31N5O5/c1-22(2)37(25-17-19-26(39)20-18-25)29(40)21-36-27-15-9-10-16-28(27)38(24-13-7-4-8-14-24)32(42)30(31(36)41)35-33(43)34-23-11-5-3-6-12-23/h3-20,22,30,39H,21H2,1-2H3,(H2,34,35,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50072427 (1-(1-(2-(isopropyl(phenyl)amino)-2-oxoethyl)-2,4-d...) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccccc1 Show InChI InChI=1S/C33H31N5O4/c1-23(2)37(25-16-8-4-9-17-25)29(39)22-36-27-20-12-13-21-28(27)38(26-18-10-5-11-19-26)32(41)30(31(36)40)35-33(42)34-24-14-6-3-7-15-24/h3-21,23,30H,22H2,1-2H3,(H2,34,35,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50072425 (2-[2,4-Dioxo-5-phenyl-3-(3-phenyl-ureido)-2,3,4,5-...) Show SMILES COc1ccc(cc1)N(C(C)C)C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O Show InChI InChI=1S/C34H33N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-28-16-10-11-17-29(28)39(25-14-8-5-9-15-25)33(42)31(32(37)41)36-34(43)35-24-12-6-4-7-13-24/h4-21,23,31H,22H2,1-3H3,(H2,35,36,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50422153 (CHEMBL345869) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(cc1)N(C)C Show InChI InChI=1S/C35H36N6O4/c1-24(2)40(28-21-19-26(20-22-28)38(3)4)31(42)23-39-29-17-11-12-18-30(29)41(27-15-9-6-10-16-27)34(44)32(33(39)43)37-35(45)36-25-13-7-5-8-14-25/h5-22,24,32H,23H2,1-4H3,(H2,36,37,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50072425 (2-[2,4-Dioxo-5-phenyl-3-(3-phenyl-ureido)-2,3,4,5-...) Show SMILES COc1ccc(cc1)N(C(C)C)C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O Show InChI InChI=1S/C34H33N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-28-16-10-11-17-29(28)39(25-14-8-5-9-15-25)33(42)31(32(37)41)36-34(43)35-24-12-6-4-7-13-24/h4-21,23,31H,22H2,1-3H3,(H2,35,36,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50422157 (CHEMBL345786) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(F)cc1 Show InChI InChI=1S/C33H30FN5O4/c1-22(2)38(26-19-17-23(34)18-20-26)29(40)21-37-27-15-9-10-16-28(27)39(25-13-7-4-8-14-25)32(42)30(31(37)41)36-33(43)35-24-11-5-3-6-12-24/h3-20,22,30H,21H2,1-2H3,(H2,35,36,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50422154 (CHEMBL154615) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C37H38N6O5/c1-26(2)42(30-19-17-28(18-20-30)40-21-23-48-24-22-40)33(44)25-41-31-15-9-10-16-32(31)43(29-13-7-4-8-14-29)36(46)34(35(41)45)39-37(47)38-27-11-5-3-6-12-27/h3-20,26,34H,21-25H2,1-2H3,(H2,38,39,47)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50422153 (CHEMBL345869) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(cc1)N(C)C Show InChI InChI=1S/C35H36N6O4/c1-24(2)40(28-21-19-26(20-22-28)38(3)4)31(42)23-39-29-17-11-12-18-30(29)41(27-15-9-6-10-16-27)34(44)32(33(39)43)37-35(45)36-25-13-7-5-8-14-25/h5-22,24,32H,23H2,1-4H3,(H2,36,37,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type B receptor expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50422154 (CHEMBL154615) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C37H38N6O5/c1-26(2)42(30-19-17-28(18-20-30)40-21-23-48-24-22-40)33(44)25-41-31-15-9-10-16-32(31)43(29-13-7-4-8-14-29)36(46)34(35(41)45)39-37(47)38-27-11-5-3-6-12-27/h3-20,26,34H,21-25H2,1-2H3,(H2,38,39,47)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50422156 (CHEMBL346179) Show SMILES CC(C)N(C(=O)CN1c2ccccc2N(c2ccccc2)C(=O)C(NC(=O)Nc2ccccc2)C1=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C34H31N5O6/c1-22(2)38(26-19-17-23(18-20-26)33(43)44)29(40)21-37-27-15-9-10-16-28(27)39(25-13-7-4-8-14-25)32(42)30(31(37)41)36-34(45)35-24-11-5-3-6-12-24/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Curated by ChEMBL					Assay Description Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells				J Med Chem 39: 562-9 (1996) Article DOI: 10.1021/jm950626d BindingDB Entry DOI: 10.7270/Q22R3SZ1
					More data for this Ligand-Target Pair