Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 4700   

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 1D (Homo sapiens (Human))	BDBM50280055 (50285557 | 7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-...) Show SMILES CN1CC(CC2C1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O Show InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21?,23?,25?,26-,27?,32+,33-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM30704 ((phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a...) Show SMILES CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13 Show InChI InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1D (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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM81497 (4-(4-Methyl-piperazin-1-yl)-7-trifluoromethyl-pyrr...) Show SMILES CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F Show InChI InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50005835 ((3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methy...) Show SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 Show InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents	DrugBank PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM78940 (METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...) Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1 Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM81498 (5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-i...) Show SMILES COc1ccc2[nH]cc(C3=CCNCC3)c2c1 |t:9| Show InChI InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM81498 (5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-i...) Show SMILES COc1ccc2[nH]cc(C3=CCNCC3)c2c1 |t:9| Show InChI InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM81499 (CAS_155346 | CYANOPINDOLOL | CYANOPINDOLOL(+/-) | ...) Show SMILES CC(C)(C)NCC(O)COc1cccc2[nH]c(cc12)C#N Show InChI InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50007406 (1-(3-(trifluoromethyl)phenyl)piperazine | 1-(3-Tri...) Show SMILES FC(F)(F)c1cccc(c1)N1CCNCC1 Show InChI InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50001915 (1-(3-chlorophenyl)piperazine | CHEMBL478 | m-Chlor...) Show SMILES Clc1cccc(c1)N1CCNCC1 Show InChI InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM21393 (7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...) Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1 Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50024204 (1H-imidazo[4,5-c]pyridine derivative | 2N-[4,7-dim...) Show SMILES CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1 Show InChI InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM21397 (8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1 Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seattle Veterans Affairs Medical Center Curated by PDSP Ki Database									Mol Pharmacol 40: 143-8 (1991) BindingDB Entry DOI: 10.7270/Q26T0K4K
					More data for this Ligand-Target Pair