Compile Data Set for Download or QSAR

Found 278 hits with Last Name = 'nelson' and Initial = 's'   

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
Prothrombin (Homo sapiens (Human))	BDBM50071565 (2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-...) Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O |t:1| Show InChI InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071575 (2,2-Dibutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...) Show SMILES CCCCC1(CCCC)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14| Show InChI InChI=1S/C33H48N6O6/c1-4-6-16-33(17-7-5-2)31(44)38-21-22(3)20-26(39(38)32(33)45)29(42)37-25(10-8-9-18-34)27(40)30(43)36-19-15-23-11-13-24(14-12-23)28(35)41/h11-14,20,25-26H,4-10,15-19,21,34H2,1-3H3,(H2,35,41)(H,36,43)(H,37,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50071570 (8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...) Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:18| Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the trypsin enzyme				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071573 (2-(2,2-Diphenyl-ethyl)-1,3-dioxo-2,3,5,8-tetrahydr...) Show SMILES NCCCCC(NC(=O)C1C=CCn2n1c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:10| Show InChI InChI=1S/C37H41N7O6/c38-21-8-7-14-30(32(45)35(48)40-22-20-25-16-18-28(19-17-25)33(39)46)41-34(47)31-15-9-23-43-36(49)42(37(50)44(31)43)24-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,9-13,15-19,29-31H,7-8,14,20-24,38H2,(H2,39,46)(H,40,48)(H,41,47)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM85093 (CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...) Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1 Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50071571 (8-Isobutyl-2-(3-methyl-butyl)-1,3-dioxo-2,3,5,8-te...) Show SMILES CC(C)CCn1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:14| Show InChI InChI=1S/C32H47N7O6/c1-20(2)15-18-37-31(44)38-24(19-21(3)4)12-13-26(39(38)32(37)45)29(42)36-25(7-5-6-16-33)27(40)30(43)35-17-14-22-8-10-23(11-9-22)28(34)41/h8-13,20-21,24-26H,5-7,14-19,33H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the trypsin enzyme				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50200028 (2-methoxy-N-(3',4',5',6'-tetrahydro-2'H-[2,4'-bipy...) Show SMILES COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1 Show InChI InChI=1S/C21H26N2O2/c1-16-6-5-7-18(14-16)21(24)22-15-23-12-10-17(11-13-23)19-8-3-4-9-20(19)25-2/h3-9,14,17H,10-13,15H2,1-2H3,(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50150141 (2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-ylmethyl]-1...) Show SMILES Cc1ccc(cc1C)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C20H24N4/c1-15-7-8-17(13-16(15)2)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity tested on HEK293 cells co-transfected with human D4.4 receptor using [3H]spiperone as a radioligand in FLIPR assay				J Med Chem 47: 3853-64 (2004) Article DOI: 10.1021/jm030505a BindingDB Entry DOI: 10.7270/Q24B3225
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071568 (2-Amino-2-benzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrah...) Show SMILES CC1=CC(N2N(C1)C(=O)C(N)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccc(cc1)C(N)=O |t:1| Show InChI InChI=1S/C31H37N7O6/c1-19-15-24(38-30(44)31(34,29(43)37(38)18-19)16-20-7-3-2-4-8-20)27(41)36-23(9-5-6-14-32)25(39)28(42)35-17-21-10-12-22(13-11-21)26(33)40/h2-4,7-8,10-13,15,23-24H,5-6,9,14,16-18,32,34H2,1H3,(H2,33,40)(H,35,42)(H,36,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071567 (2,2-Dibenzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro...) Show SMILES CC1=CC(N2N(C1)C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |t:1| Show InChI InChI=1S/C39H44N6O6/c1-26-22-32(35(48)43-31(14-8-9-20-40)33(46)36(49)42-21-19-27-15-17-30(18-16-27)34(41)47)45-38(51)39(37(50)44(45)25-26,23-28-10-4-2-5-11-28)24-29-12-6-3-7-13-29/h2-7,10-13,15-18,22,31-32H,8-9,14,19-21,23-25,40H2,1H3,(H2,41,47)(H,42,49)(H,43,48)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50102712 (2-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-pyraz...) Show SMILES Clc1ccc(cc1)N1CCN(Cc2cc3ccccn3n2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)14-16-13-18-3-1-2-8-23(18)20-16/h1-8,13H,9-12,14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50001955 ((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...) Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r| Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145073 (5-Fluoro-2-(4-pyridin-2-yl-piperazin-1-ylmethyl)-1...) Show SMILES Fc1ccc2[nH]c(CN3CCN(CC3)c3ccccn3)cc2c1 Show InChI InChI=1S/C18H19FN4/c19-15-4-5-17-14(11-15)12-16(21-17)13-22-7-9-23(10-8-22)18-3-1-2-6-20-18/h1-6,11-12,21H,7-10,13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human D4.4 receptor				J Med Chem 47: 3853-64 (2004) Article DOI: 10.1021/jm030505a BindingDB Entry DOI: 10.7270/Q24B3225
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179735 (4-(3,4-dichlorobenzylthio)-2-aminobutanoic acid | ...) Show SMILES NC(CCSCc1ccc(Cl)c(Cl)c1)C(O)=O Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-2-1-7(5-9(8)13)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50150143 (2-[4-(2,5-Dimethyl-phenyl)-piperazin-1-ylmethyl]-1...) Show SMILES Cc1ccc(C)c(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C20H24N4/c1-15-7-8-16(2)19(13-15)24-11-9-23(10-12-24)14-20-21-17-5-3-4-6-18(17)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity tested on HEK293 cells co-transfected with human D4.4 receptor using [3H]spiperone as a radioligand in FLIPR assay				J Med Chem 47: 3853-64 (2004) Article DOI: 10.1021/jm030505a BindingDB Entry DOI: 10.7270/Q24B3225
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145078 (2-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-b...) Show SMILES COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C19H22N4O/c1-24-18-9-5-4-8-17(18)23-12-10-22(11-13-23)14-19-20-15-6-2-3-7-16(15)21-19/h2-9H,10-14H2,1H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179703 (4-(4-chlorobenzylthio)-2-aminobutanoic acid | CHEM...) Show SMILES NC(CCSCc1ccc(Cl)cc1)C(O)=O Show InChI InChI=1S/C11H14ClNO2S/c12-9-3-1-8(2-4-9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071566 (2-Amino-8-benzyl-2-ethyl-1,3-dioxo-2,3,5,8-tetrahy...) Show SMILES CCC1(N)C(=O)N2C(Cc3ccccc3)C=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(N)=O |c:16| Show InChI InChI=1S/C24H32N6O5/c1-2-24(27)22(34)29-16(14-15-8-4-3-5-9-15)11-12-18(30(29)23(24)35)21(33)28-17(10-6-7-13-25)19(31)20(26)32/h3-5,8-9,11-12,16-18H,2,6-7,10,13-14,25,27H2,1H3,(H2,26,32)(H,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179700 (4-(4-bromobenzylthio)-2-aminobutanoic acid | CHEMB...) Show SMILES NC(CCSCc1ccc(Br)cc1)C(O)=O Show InChI InChI=1S/C11H14BrNO2S/c12-9-3-1-8(2-4-9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071574 (2,2-Diisobutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahyd...) Show SMILES CC(C)CC1(CC(C)C)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14| Show InChI InChI=1S/C33H48N6O6/c1-20(2)17-33(18-21(3)4)31(44)38-19-22(5)16-26(39(38)32(33)45)29(42)37-25(8-6-7-14-34)27(40)30(43)36-15-13-23-9-11-24(12-10-23)28(35)41/h9-12,16,20-21,25-26H,6-8,13-15,17-19,34H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179710 (4-(2,3-dichlorobenzylthio)-2-aminobutanoic acid | ...) Show SMILES NC(CCSCc1cccc(Cl)c1Cl)C(O)=O Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-3-1-2-7(10(8)13)6-17-5-4-9(14)11(15)16/h1-3,9H,4-6,14H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Tryptase beta-2/delta/gamma (Homo sapiens (Human))	BDBM50216213 (CHEMBL306744) Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(C(c1ccccc1)c1ccccc1)c2=O |t:1| Show InChI InChI=1S/C37H41N7O6/c1-24-22-30(44-37(50)43(36(49)42(44)23-24)31(26-10-4-2-5-11-26)27-12-6-3-7-13-27)34(47)41-29(14-8-9-20-38)32(45)35(48)40-21-19-25-15-17-28(18-16-25)33(39)46/h2-7,10-13,15-18,22,29-31H,8-9,14,19-21,23,38H2,1H3,(H2,39,46)(H,40,48)(H,41,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the tryptase				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50421840 (MDL-18962 | PLOMESTANE) Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CC#C)[C@@H]1CCC2=O |t:8| Show InChI InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Curated by ChEMBL					Assay Description Binding affinity(KI) for formation of reversible enzyme-ligand complex with human placental aromatase (PL2)				J Med Chem 32: 203-13 (1989) BindingDB Entry DOI: 10.7270/Q2736RHX
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179732 (2-amino-4-(2-methyl-benzylsulfanyl)-butyric acid |...) Show SMILES Cc1ccccc1CSCCC(N)C(O)=O Show InChI InChI=1S/C12H17NO2S/c1-9-4-2-3-5-10(9)8-16-7-6-11(13)12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50200037 (2-(3',4',-5',6'-tetrahydro-2'H-[2,4'-bipyridine]-1...) Show SMILES Cc1cccc(NC(=O)CN2CCC(CC2)c2ccccn2)c1 Show InChI InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)21-19(23)14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145081 (2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...) Show SMILES Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-14-5-1-4-8-17(14)23-11-9-22(10-12-23)13-18-20-15-6-2-3-7-16(15)21-18/h1-8H,9-13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145081 (2-[4-(2-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...) Show SMILES Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-14-5-1-4-8-17(14)23-11-9-22(10-12-23)13-18-20-15-6-2-3-7-16(15)21-18/h1-8H,9-13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50001955 ((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...) Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31 |r| Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145076 (2-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...) Show SMILES Clc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-14-4-3-5-15(12-14)23-10-8-22(9-11-23)13-18-20-16-6-1-2-7-17(16)21-18/h1-7,12H,8-11,13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145076 (2-[4-(3-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...) Show SMILES Clc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-14-4-3-5-15(12-14)23-10-8-22(9-11-23)13-18-20-16-6-1-2-7-17(16)21-18/h1-7,12H,8-11,13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145084 (2-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...) Show SMILES Clc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-14-5-7-15(8-6-14)23-11-9-22(10-12-23)13-18-20-16-3-1-2-4-17(16)21-18/h1-8H,9-13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	14.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145084 (2-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-1H-be...) Show SMILES Clc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C18H19ClN4/c19-14-5-7-15(8-6-14)23-11-9-22(10-12-23)13-18-20-16-3-1-2-4-17(16)21-18/h1-8H,9-13H2,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	14.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50200029 (6-(4-((1H-benzo[d]imidazol-2-yl)methyl)piperazin-1...) Show SMILES Oc1ccc(nc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C17H19N5O/c23-13-5-6-17(18-11-13)22-9-7-21(8-10-22)12-16-19-14-3-1-2-4-15(14)20-16/h1-6,11,23H,7-10,12H2,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179701 (4-(2,3,4-trichlorobenzylthio)-2-aminobutanoic acid...) Show SMILES NC(CCSCc1ccc(Cl)c(Cl)c1Cl)C(O)=O Show InChI InChI=1S/C11H12Cl3NO2S/c12-7-2-1-6(9(13)10(7)14)5-18-4-3-8(15)11(16)17/h1-2,8H,3-5,15H2,(H,16,17)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50071564 (2,2-Diallyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...) Show SMILES CC1=CC(N2N(C1)C(=O)C(CC=C)(CC=C)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |t:1| Show InChI InChI=1S/C31H40N6O6/c1-4-14-31(15-5-2)29(42)36-19-20(3)18-24(37(36)30(31)43)27(40)35-23(8-6-7-16-32)25(38)28(41)34-17-13-21-9-11-22(12-10-21)26(33)39/h4-5,9-12,18,23-24H,1-2,6-8,13-17,19,32H2,3H3,(H2,33,39)(H,34,41)(H,35,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the thrombin				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179707 (4-(3-fluorobenzylthio)-2-aminobutanoic acid | CHEM...) Show SMILES NC(CCSCc1cccc(F)c1)C(O)=O Show InChI InChI=1S/C11H14FNO2S/c12-9-3-1-2-8(6-9)7-16-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2,(H,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179689 (4-(3,5-dichlorobenzylthio)-2-aminobutanoic acid | ...) Show SMILES NC(CCSCc1cc(Cl)cc(Cl)c1)C(O)=O Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-3-7(4-9(13)5-8)6-17-2-1-10(14)11(15)16/h3-5,10H,1-2,6,14H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179711 (4-(2-bromobenzylthio)-2-aminobutanoic acid | CHEMB...) Show SMILES NC(CCSCc1ccccc1Br)C(O)=O Show InChI InChI=1S/C11H14BrNO2S/c12-9-4-2-1-3-8(9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)	PDB KEGG UniProtKB/SwissProt 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
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145072 (2-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-b...) Show SMILES COc1ccc(cc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C19H22N4O/c1-24-16-8-6-15(7-9-16)23-12-10-22(11-13-23)14-19-20-17-4-2-3-5-18(17)21-19/h2-9H,10-14H2,1H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	20.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179736 (4-(2,5-dichlorobenzylthio)-2-aminobutanoic acid | ...) Show SMILES NC(CCSCc1cc(Cl)ccc1Cl)C(O)=O Show InChI InChI=1S/C11H13Cl2NO2S/c12-8-1-2-9(13)7(5-8)6-17-4-3-10(14)11(15)16/h1-2,5,10H,3-4,6,14H2,(H,15,16)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Kallikrein-1 (Homo sapiens (Human))	BDBM50071572 (8-{5-Amino-1-[2-(4-carbamoyl-phenyl)-ethylaminooxa...) Show SMILES COC(=O)C1C(CCc2ccccc2)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n1c(=O)n(Cc1cc(F)ccc1F)c2=O |c:14| Show InChI InChI=1S/C40H43F2N7O8/c1-57-38(54)33-27(15-12-24-7-3-2-4-8-24)22-32(48-39(55)47(40(56)49(33)48)23-28-21-29(41)16-17-30(28)42)36(52)46-31(9-5-6-19-43)34(50)37(53)45-20-18-25-10-13-26(14-11-25)35(44)51/h2-4,7-8,10-11,13-14,16-17,21-22,31-33H,5-6,9,12,15,18-20,23,43H2,1H3,(H2,44,51)(H,45,53)(H,46,52)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against Kallikrein				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179722 (4-(3-chlorobenzylthio)-2-aminobutanoic acid | CHEM...) Show SMILES NC(CCSCc1cccc(Cl)c1)C(O)=O Show InChI InChI=1S/C11H14ClNO2S/c12-9-3-1-2-8(6-9)7-16-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2,(H,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50145083 (2-[4-(3-Methoxy-phenyl)-piperazin-1-ylmethyl]-1H-b...) Show SMILES COc1cccc(c1)N1CCN(Cc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C19H22N4O/c1-24-16-6-4-5-15(13-16)23-11-9-22(10-12-23)14-19-20-17-7-2-3-8-18(17)21-19/h2-8,13H,9-12,14H2,1H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.				J Med Chem 47: 2348-55 (2004) Article DOI: 10.1021/jm0305669 BindingDB Entry DOI: 10.7270/Q2M61M03
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50200028 (2-methoxy-N-(3',4',5',6'-tetrahydro-2'H-[2,4'-bipy...) Show SMILES COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1 Show InChI InChI=1S/C21H26N2O2/c1-16-6-5-7-18(14-16)21(24)22-15-23-12-10-17(11-13-23)19-8-3-4-9-20(19)25-2/h3-9,14,17H,10-13,15H2,1-2H3,(H,22,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179713 ((S)-2-amino-4-(benzylthio)butanoic acid | CHEMBL38...) Show SMILES N[C@@H](CCSCc1ccccc1)C(O)=O Show InChI InChI=1S/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50020297 (10-Mercapto-13-methyl-1,6,7,8,9,10,11,12,13,14,15,...) Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34S)C1CCC2=O |t:8| Show InChI InChI=1S/C18H24O2S/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h10,13-15,21H,2-9H2,1H3/t13?,14?,15?,17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Curated by ChEMBL					Assay Description Binding affinity(KI) for formation of reversible enzyme-ligand complex with human placental aromatase (PL2)				J Med Chem 32: 203-13 (1989) BindingDB Entry DOI: 10.7270/Q2736RHX
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179727 (4-(3-bromobenzylthio)-2-aminobutanoic acid | CHEMB...) Show SMILES NC(CCSCc1cccc(Br)c1)C(O)=O Show InChI InChI=1S/C11H14BrNO2S/c12-9-3-1-2-8(6-9)7-16-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2,(H,14,15)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Voltage-dependent calcium channel subunit alpha-2/delta-1 (Mus musculus)	BDBM50179715 (4-(2-(trifluoromethyl)benzylthio)-2-aminobutanoic ...) Show SMILES NC(CCSCc1ccccc1C(F)(F)F)C(O)=O Show InChI InChI=1S/C12H14F3NO2S/c13-12(14,15)9-4-2-1-3-8(9)7-19-6-5-10(16)11(17)18/h1-4,10H,5-7,16H2,(H,17,18)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain				Bioorg Med Chem Lett 16: 1138-41 (2006) Article DOI: 10.1016/j.bmcl.2005.11.108 BindingDB Entry DOI: 10.7270/Q2XS5TXV
					More data for this Ligand-Target Pair
Kallikrein-1 (Homo sapiens (Human))	BDBM50071563 (4-(2-{6-amino-2-[7-(3,4-dichlorobenzyl)-13,13-dime...) Show SMILES CC1(C)C2CC1C1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n3n(C1C2)c(=O)n(Cc1ccc(Cl)c(Cl)c1)c3=O |t:7| Show InChI InChI=1S/C37H43Cl2N7O6/c1-37(2)23-16-25(37)24-18-30(46-36(52)44(35(51)45(46)29(24)17-23)19-21-8-11-26(38)27(39)15-21)33(49)43-28(5-3-4-13-40)31(47)34(50)42-14-12-20-6-9-22(10-7-20)32(41)48/h6-11,15,18,23,25,28-30H,3-5,12-14,16-17,19,40H2,1-2H3,(H2,41,48)(H,42,50)(H,43,49)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against Kallikrein				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50200043 (3-methyl-N-(3',4',5',6'-tetrahydro-2'H-[2,4'-bipyr...) Show SMILES Cc1cccc(c1)C(=O)NCN1CCC(CC1)c1ccccn1 Show InChI InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)19(23)21-14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from human D4 receptor expressed in HEK293 cell membrane				J Med Chem 49: 7450-65 (2006) Article DOI: 10.1021/jm060662k BindingDB Entry DOI: 10.7270/Q25X28MM
					More data for this Ligand-Target Pair

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