Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 5120   

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 (GUINEA PIG)	BDBM82505 (CAS_121881 | NSC_121881 | SB204070) Show SMILES CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1 Show InChI InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM82505 (CAS_121881 | NSC_121881 | SB204070) Show SMILES CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1 Show InChI InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM85020 (5-Fluoro-2-methoxy-1H-indole-3-carboxylic acid [1-...) Show SMILES COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCN[S](C)(=O)=O)CC1 Show InChI InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem Patents	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					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	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM85020 (5-Fluoro-2-methoxy-1H-indole-3-carboxylic acid [1-...) Show SMILES COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCN[S](C)(=O)=O)CC1 Show InChI InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem Patents	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					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	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	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 GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	39.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50005836 (4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...) Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	63.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50005836 (4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...) Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	63.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50005836 (4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...) Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50005836 (4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...) Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50007871 (CHEMBL8197 | ICS 205-930 | TROPISETRON) Show SMILES CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |THB:9:7:1:3.4| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50007871 (CHEMBL8197 | ICS 205-930 | TROPISETRON) Show SMILES CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |THB:9:7:1:3.4| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM50007871 (CHEMBL8197 | ICS 205-930 | TROPISETRON) Show SMILES CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |THB:9:7:1:3.4| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM82087 (2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...) Show SMILES COc1ccc2[nH]cc(CCN)c2c1 Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 4 (RAT)	BDBM82087 (2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...) Show SMILES COc1ccc2[nH]cc(CCN)c2c1 Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM82087 (2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...) Show SMILES COc1ccc2[nH]cc(CCN)c2c1 Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50007871 (CHEMBL8197 | ICS 205-930 | TROPISETRON) Show SMILES CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |THB:9:7:1:3.4| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (Homo sapiens (Human))	BDBM82087 (2-(5-methoxy-1H-indol-3-yl)ethanamine | 5-MT | 5-M...) Show SMILES COc1ccc2[nH]cc(CCN)c2c1 Show InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research Foundation Curated by PDSP Ki Database									J Neurochem 69: 1810-9 (1997) Article DOI: 10.1046/j.1471-4159.1997.69051810.x BindingDB Entry DOI: 10.7270/Q2Z60MMW
					More data for this Ligand-Target Pair