Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50037956   

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
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM29525 (3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...) Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12 Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM29525 (3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...) Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12 Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM29525 (3H-GR113808 | CHEMBL518682 | GR 113808 | [3H] GR 1...) Show SMILES Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12 Show InChI InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM29526 (2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1 Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM29526 (2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1 Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM29526 (2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1 Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Binding affinity to Rluc fused 5HT4 receptor expressed in CHO cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50219133 (2-[4-({5-[(1-{2-[(4-amino-5-chloro-2-methoxyphenyl...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCCCNC(=O)C1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1 Show InChI InChI=1S/C37H52Cl2N6O8/c1-50-32-22-30(40)28(38)20-26(32)36(48)52-18-16-44-12-7-24(8-13-44)35(47)42-11-5-3-4-6-34(46)43-25-9-14-45(15-10-25)17-19-53-37(49)27-21-29(39)31(41)23-33(27)51-2/h20-25H,3-19,40-41H2,1-2H3,(H,42,47)(H,43,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50174431 (1-[2-(4-amino-5-chloro-2-methoxyphenylcarbonyloxy)...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCCCCCCCCC(=O)NCCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1 Show InChI InChI=1S/C46H70Cl2N6O8/c1-59-41-31-39(49)37(47)29-35(41)45(57)61-27-25-53-21-15-33(16-22-53)13-19-51-43(55)11-9-7-5-3-4-6-8-10-12-44(56)52-20-14-34-17-23-54(24-18-34)26-28-62-46(58)36-30-38(48)40(50)32-42(36)60-2/h29-34H,3-28,49-50H2,1-2H3,(H,51,55)(H,52,56)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50371145 (CHEMBL1162955) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)C(C)(C)C)cc2)C(=O)C(C)(C)C)CC1 Show InChI InChI=1S/C62H92Cl2N8O10/c1-61(2,3)59(77)71(27-11-15-55(73)67-41-45-21-29-69(30-22-45)33-35-81-57(75)47-37-49(63)51(65)39-53(47)79-7)25-9-13-43-17-19-44(20-18-43)14-10-26-72(60(78)62(4,5)6)28-12-16-56(74)68-42-46-23-31-70(32-24-46)34-36-82-58(76)48-38-50(64)52(66)40-54(48)80-8/h17-20,37-40,45-46H,9-16,21-36,41-42,65-66H2,1-8H3,(H,67,73)(H,68,74)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50219124 (2-(4-{4-[N-(3-{3-[3-(N-{3-[(1-{2-[(4-amino-5-chlor...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCN(CCCc1cccc(CCCN(CCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)C(=O)C(C)(C)C)c1)C(=O)C(C)(C)C Show InChI InChI=1S/C60H88Cl2N8O10/c1-59(2,3)57(75)69(26-12-18-53(71)65-43-20-28-67(29-21-43)32-34-79-55(73)45-37-47(61)49(63)39-51(45)77-7)24-10-16-41-14-9-15-42(36-41)17-11-25-70(58(76)60(4,5)6)27-13-19-54(72)66-44-22-30-68(31-23-44)33-35-80-56(74)46-38-48(62)50(64)40-52(46)78-8/h9,14-15,36-40,43-44H,10-13,16-35,63-64H2,1-8H3,(H,65,71)(H,66,72)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50219132 (2-[4-({10-[(1-{2-[(4-amino-5-chloro-2-methoxypheny...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCCCCCCCCNC(=O)C1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1 Show InChI InChI=1S/C42H62Cl2N6O8/c1-55-37-27-35(45)33(43)25-31(37)41(53)57-23-21-49-17-12-29(13-18-49)40(52)47-16-10-8-6-4-3-5-7-9-11-39(51)48-30-14-19-50(20-15-30)22-24-58-42(54)32-26-34(44)36(46)28-38(32)56-2/h25-30H,3-24,45-46H2,1-2H3,(H,47,52)(H,48,51)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50174437 (1-[2-(4-amino-5-chloro-2-methoxyphenylcarbonyloxy)...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCCCCCCCCN(CCCCCCCCCCC(=O)NC1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1)CC(=O)NCC1CCNCC1 Show InChI InChI=1S/C60H97Cl2N9O9/c1-77-54-41-52(63)50(61)39-48(54)59(75)79-37-35-69-31-23-46(24-32-69)67-56(72)19-15-11-7-3-5-9-13-17-29-71(44-58(74)66-43-45-21-27-65-28-22-45)30-18-14-10-6-4-8-12-16-20-57(73)68-47-25-33-70(34-26-47)36-38-80-60(76)49-40-51(62)53(64)42-55(49)78-2/h39-42,45-47,65H,3-38,43-44,63-64H2,1-2H3,(H,66,74)(H,67,72)(H,68,73)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Sud Curated by ChEMBL					Assay Description Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells				J Med Chem 50: 4482-92 (2007) Article DOI: 10.1021/jm070552t BindingDB Entry DOI: 10.7270/Q2251K0C
					More data for this Ligand-Target Pair