Compile Data Set for Download or QSAR

Found 880 hits with Last Name = 'homnick' and Initial = 'c'   

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
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090035 (4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...) Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |c:2| Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-22(25(33-27(34)37)18-3-6-23(29)24(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,16-17,25H,2,7-12H2,1H3,(H,32,36)(H,33,37)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090023 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N |c:16| Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50088653 (CHEMBL274152 | N-(6-Amino-2-methyl-pyridin-3-ylmet...) Show SMILES Cc1cc2C[C@@H](CC3CCC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C23H29N5O3/c1-13-8-17-10-18(9-15-4-3-5-15)22(30)27-21(17)23(31)28(13)12-20(29)25-11-16-6-7-19(24)26-14(16)2/h6-8,15,18H,3-5,9-12H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090010 (4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...) Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1 |c:29| Show InChI InChI=1S/C28H30F3N5O2/c1-17-25(26(34-28(38)35(17)2)19-4-7-23(30)24(31)15-19)27(37)33-10-3-11-36-12-8-18(9-13-36)22-6-5-21(29)14-20(22)16-32/h4-7,14-15,18,26H,3,8-13H2,1-2H3,(H,33,37)(H,34,38)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090032 ((R)-4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4...) Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |c:2| Show InChI InChI=1S/C27H28F3N5O2/c1-34-16-21(24(33-26(34)37)18-3-8-22(29)23(30)15-18)25(36)32-11-2-12-35-13-9-27(17-31,10-14-35)19-4-6-20(28)7-5-19/h3-8,15-16,24H,2,9-14H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090018 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13| Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090042 (4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...) Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1 |t:3| Show InChI InChI=1S/C28H30F3N5O3/c1-39-16-24-25(26(35-28(38)34-24)18-3-6-22(30)23(31)14-18)27(37)33-9-2-10-36-11-7-17(8-12-36)21-5-4-20(29)13-19(21)15-32/h3-6,13-14,17,25-26H,2,7-12,16H2,1H3,(H,33,37)(H,35,38)/t25?,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090019 (4-(3,4-Difluoro-phenyl)-3,6-dimethyl-2-oxo-1,2,3,4...) Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)C(C)=NC1=O)c1ccc(F)c(F)c1 |c:26| Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(33(2)27(36)32-17)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,24-25H,3,10-15H2,1-2H3,(H,31,35)/t24?,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090036 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)(C#N)c1ccccc1C#N |c:13| Show InChI InChI=1S/C27H26F2N6O2/c28-22-7-6-18(14-23(22)29)24-20(16-33-26(37)34-24)25(36)32-10-3-11-35-12-8-27(17-31,9-13-35)21-5-2-1-4-19(21)15-30/h1-2,4-7,14,16,20,24H,3,8-13H2,(H,32,36)(H,34,37)/t20?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090025 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(cc1)C1(CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1)C#N |c:19| Show InChI InChI=1S/C26H26F3N5O2/c27-19-5-3-18(4-6-19)26(16-30)8-12-34(13-9-26)11-1-10-31-24(35)20-15-32-25(36)33-23(20)17-2-7-21(28)22(29)14-17/h2-7,14-15,20,23H,1,8-13H2,(H,31,35)(H,33,36)/t20?,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090031 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 |c:19| Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090015 (4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...) Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N)c1ccc(F)c(F)c1 |t:1| Show InChI InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,24-25H,2,7-12H2,1H3,(H,32,36)(H,34,37)/t24?,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090016 (4-(3,4-Difluoro-phenyl)-1-methyl-2-oxo-1,2,3,4-tet...) Show SMILES CN1C=C([C@H](NC1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N |c:2| Show InChI InChI=1S/C28H27F3N6O2/c1-36-16-21(25(35-27(36)39)18-3-6-23(30)24(31)14-18)26(38)34-9-2-10-37-11-7-28(17-33,8-12-37)22-5-4-20(29)13-19(22)15-32/h3-6,13-14,16,25H,2,7-12H2,1H3,(H,34,38)(H,35,39)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090017 ((R)-4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2...) Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:27| Show InChI InChI=1S/C27H31F3N4O2/c1-17-24(25(32-27(36)33(17)2)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090027 ((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...) Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:24| Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090339 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1C#N |t:1| Show InChI InChI=1S/C28H29F3N4O2/c1-17-27(23(15-26(36)34-17)19-3-6-24(30)25(31)14-19)28(37)33-9-2-10-35-11-7-18(8-12-35)22-5-4-21(29)13-20(22)16-32/h3-6,13-14,18,23H,2,7-12,15H2,1H3,(H,33,37)(H,34,36)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50088660 (CHEMBL10785 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...) Show SMILES Cc1cc2C[C@@H](CC3CC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C22H27N5O3/c1-12-7-16-9-17(8-14-3-4-14)21(29)26-20(16)22(30)27(12)11-19(28)24-10-15-5-6-18(23)25-13(15)2/h5-7,14,17H,3-4,8-11H2,1-2H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090043 (4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...) Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3| Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50088657 (CHEMBL11181 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...) Show SMILES CC(C)C[C@]1(C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O Show InChI InChI=1S/C23H31N5O3/c1-13(2)9-23(5)10-17-8-14(3)28(21(30)20(17)27-22(23)31)12-19(29)25-11-16-6-7-18(24)26-15(16)4/h6-8,13H,9-12H2,1-5H3,(H2,24,26)(H,25,29)(H,27,31)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090014 (4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...) Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:1| Show InChI InChI=1S/C27H29F2N5O2/c1-17-24(25(33-27(36)32-17)19-7-8-22(28)23(29)15-19)26(35)31-11-4-12-34-13-9-18(10-14-34)21-6-3-2-5-20(21)16-30/h2-3,5-8,15,18,24-25H,4,9-14H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Serine protease 1 (Homo sapiens (Human))	BDBM50088659 (CHEMBL10346 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...) Show SMILES CC(C)CC1(CC(C)C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O Show InChI InChI=1S/C26H37N5O3/c1-15(2)10-26(11-16(3)4)12-20-9-17(5)31(24(33)23(20)30-25(26)34)14-22(32)28-13-19-7-8-21(27)29-18(19)6/h7-9,15-16H,10-14H2,1-6H3,(H2,27,29)(H,28,32)(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090012 (4-(3,4-Difluoro-phenyl)-1,3-dimethyl-2-oxo-1,2,3,4...) Show SMILES CN1C=C([C@H](N(C)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1C#N |c:2| Show InChI InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50088658 (CHEMBL10800 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...) Show SMILES CCC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O Show InChI InChI=1S/C21H27N5O3/c1-4-5-14-9-16-8-12(2)26(21(29)19(16)25-20(14)28)11-18(27)23-10-15-6-7-17(22)24-13(15)3/h6-8,14H,4-5,9-11H2,1-3H3,(H2,22,24)(H,23,27)(H,25,28)/t14-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50088655 (CHEMBL10545 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...) Show SMILES Cc1cc2C[C@@H](Cc3ccccc3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C25H27N5O3/c1-15-10-19-12-20(11-17-6-4-3-5-7-17)24(32)29-23(19)25(33)30(15)14-22(31)27-13-18-8-9-21(26)28-16(18)2/h3-10,20H,11-14H2,1-2H3,(H2,26,28)(H,27,31)(H,29,32)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090029 (4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...) Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:29| Show InChI InChI=1S/C28H30F3N5O2/c1-18-24(25(34-27(38)35(18)2)19-4-9-22(30)23(31)16-19)26(37)33-12-3-13-36-14-10-28(17-32,11-15-36)20-5-7-21(29)8-6-20/h4-9,16,25H,3,10-15H2,1-2H3,(H,33,37)(H,34,38)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090020 (4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tet...) Show SMILES CC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:1| Show InChI InChI=1S/C26H29F3N4O2/c1-16-23(24(32-26(35)31-16)19-5-8-21(28)22(29)15-19)25(34)30-11-2-12-33-13-9-18(10-14-33)17-3-6-20(27)7-4-17/h3-8,15,18,23-24H,2,9-14H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50088652 (CHEMBL275520 | N-(6-Amino-2-methyl-pyridin-3-ylmet...) Show SMILES CC(C)C[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O Show InChI InChI=1S/C22H29N5O3/c1-12(2)7-17-9-16-8-13(3)27(22(30)20(16)26-21(17)29)11-19(28)24-10-15-5-6-18(23)25-14(15)4/h5-6,8,12,17H,7,9-11H2,1-4H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for its ability to inhibit thrombin.				Bioorg Med Chem Lett 10: 1069-72 (2000) BindingDB Entry DOI: 10.7270/Q2DZ07J2
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090332 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |t:1| Show InChI InChI=1S/C27H30F3N3O2/c1-17-26(22(16-25(34)32-17)20-5-8-23(29)24(30)15-20)27(35)31-11-2-12-33-13-9-19(10-14-33)18-3-6-21(28)7-4-18/h3-8,15,19,22H,2,9-14,16H2,1H3,(H,31,35)(H,32,34)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090037 (4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...) Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N)c1ccc(F)c(F)c1 |t:3| Show InChI InChI=1S/C28H31F2N5O3/c1-38-17-24-25(26(34-28(37)33-24)19-7-8-22(29)23(30)15-19)27(36)32-11-4-12-35-13-9-18(10-14-35)21-6-3-2-5-20(21)16-31/h2-3,5-8,15,18,25-26H,4,9-14,17H2,1H3,(H,32,36)(H,34,37)/t25?,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090013 (4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...) Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccn1)c1ccc(F)c(F)c1 |t:3| Show InChI InChI=1S/C26H31F2N5O3/c1-36-16-22-23(24(32-26(35)31-22)18-6-7-19(27)20(28)15-18)25(34)30-11-4-12-33-13-8-17(9-14-33)21-5-2-3-10-29-21/h2-3,5-7,10,15,17,23-24H,4,8-9,11-14,16H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164264 ((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc12 Show InChI InChI=1S/C27H26ClN3O3/c28-19-12-11-17(15-29)18(14-19)16-30-25(32)24-10-5-13-31(24)26(33)27(34)22-8-3-1-6-20(22)21-7-2-4-9-23(21)27/h1-4,6-9,11-12,14,24,34H,5,10,13,15-16,29H2,(H,30,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164256 ((S)-1-(2-Hydroxy-2,2-diphenyl-acetyl)-pyrrolidine-...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C27H28ClN3O3/c28-23-14-13-19(17-29)20(16-23)18-30-25(32)24-12-7-15-31(24)26(33)27(34,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,16,24,34H,7,12,15,17-18,29H2,(H,30,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50326709 ((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...) Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20| Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human bradykinin B1 receptor				J Med Chem 46: 1803-6 (2003) Article DOI: 10.1021/jm034020y BindingDB Entry DOI: 10.7270/Q29P32C6
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090028 (4-(3,4-Difluoro-phenyl)-1,6-dimethyl-2-oxo-1,2,3,4...) Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1 |c:31| Show InChI InChI=1S/C29H29F3N6O2/c1-18-25(26(36-28(40)37(18)2)19-4-7-23(31)24(32)15-19)27(39)35-10-3-11-38-12-8-29(17-34,9-13-38)22-6-5-21(30)14-20(22)16-33/h4-7,14-15,26H,3,8-13H2,1-2H3,(H,35,39)(H,36,40)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090331 ((R)-4-(3,4-Difluoro-phenyl)-1,2-dimethyl-6-oxo-1,4...) Show SMILES CN1C(=O)C[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C1C)c1ccc(F)c(F)c1 |c:27| Show InChI InChI=1S/C28H32F3N3O2/c1-18-27(23(17-26(35)33(18)2)21-6-9-24(30)25(31)16-21)28(36)32-12-3-13-34-14-10-20(11-15-34)19-4-7-22(29)8-5-19/h4-9,16,20,23H,3,10-15,17H2,1-2H3,(H,32,36)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090041 (6-(3,4-Difluoro-phenyl)-5-{3-[4-(4-fluoro-phenyl)-...) Show SMILES COC(=O)N1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:27| Show InChI InChI=1S/C29H33F3N4O4/c1-18-25(26(21-7-10-23(31)24(32)17-21)36(29(39)40-3)28(38)34(18)2)27(37)33-13-4-14-35-15-11-20(12-16-35)19-5-8-22(30)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,33,37)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090328 ((R)-4-(3,4-Difluoro-phenyl)-1,2-dimethyl-6-oxo-1,4...) Show SMILES CN1C(=O)C[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2C#N)=C1C)c1ccc(F)c(F)c1 |c:29| Show InChI InChI=1S/C29H31F3N4O2/c1-18-28(24(16-27(37)35(18)2)20-4-7-25(31)26(32)15-20)29(38)34-10-3-11-36-12-8-19(9-13-36)23-6-5-22(30)14-21(23)17-33/h4-7,14-15,19,24H,3,8-13,16H2,1-2H3,(H,34,38)/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50064709 (1-(1-{4-[1-(2-Ethyl-4,6-dimethyl-1-oxy-pyridin-3-y...) Show SMILES CCc1c(CN2CCC(CC2)Oc2cc(OC)c(cc2F)C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(C)cc(C)[n+]1[O-] Show InChI InChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for cloned human oxytocin receptor (OT-R)				J Med Chem 41: 2146-63 (1998) Article DOI: 10.1021/jm9800797 BindingDB Entry DOI: 10.7270/Q2SN083Z
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50064738 (1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-2-trifluorome...) Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for cloned human oxytocin receptor (OT-R)				J Med Chem 41: 2146-63 (1998) Article DOI: 10.1021/jm9800797 BindingDB Entry DOI: 10.7270/Q2SN083Z
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090030 (4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...) Show SMILES OC1(CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1)c1ccc(F)cc1 |c:12| Show InChI InChI=1S/C25H27F3N4O3/c26-18-5-3-17(4-6-18)25(35)8-12-32(13-9-25)11-1-10-29-23(33)19-15-30-24(34)31-22(19)16-2-7-20(27)21(28)14-16/h2-7,14-15,19,22,35H,1,8-13H2,(H,29,33)(H,31,34)/t19?,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.				J Med Chem 43: 2703-18 (2000) BindingDB Entry DOI: 10.7270/Q2XK8DTM
					More data for this Ligand-Target Pair
B1 bradykinin receptor (RAT)	BDBM50326709 ((R)-1-(2-oxo-5-phenethyl-1-propyl-2,3-dihydro-1H-b...) Show SMILES CCCN1c2ccccc2C(CCc2ccccc2)=N[C@@H](NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2ccncc2)C1=O |r,c:20| Show InChI InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for inhibition against rat Bradykinin receptor B1				J Med Chem 46: 1803-6 (2003) Article DOI: 10.1021/jm034020y BindingDB Entry DOI: 10.7270/Q29P32C6
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50064735 (1-(1-{4-[1-(2,4-Dimethyl-1-oxy-pyridin-3-ylmethyl)...) Show SMILES COc1cc(OC2CCN(Cc3c(C)cc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C34H40N4O6/c1-23-10-19-37(41)24(2)30(23)21-35-15-13-27(14-16-35)44-28-8-9-29(32(20-28)42-3)33(39)36-17-11-26(12-18-36)38-31-7-5-4-6-25(31)22-43-34(38)40/h4-10,19-20,26-27H,11-18,21-22H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for cloned human oxytocin receptor (OT-R)				J Med Chem 41: 2146-63 (1998) Article DOI: 10.1021/jm9800797 BindingDB Entry DOI: 10.7270/Q2SN083Z
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50064734 (1-(1-{5-Fluoro-2-methoxy-4-[1-(2,4,6-trimethyl-1-o...) Show SMILES COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C35H41FN4O6/c1-22-17-23(2)40(43)24(3)29(22)20-37-13-11-27(12-14-37)46-33-19-32(44-4)28(18-30(33)36)34(41)38-15-9-26(10-16-38)39-31-8-6-5-7-25(31)21-45-35(39)42/h5-8,17-19,26-27H,9-16,20-21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for cloned human oxytocin receptor (OT-R)				J Med Chem 41: 2146-63 (1998) Article DOI: 10.1021/jm9800797 BindingDB Entry DOI: 10.7270/Q2SN083Z
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090338 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1F |t:1| Show InChI InChI=1S/C28H28F4N4O2/c1-17-26(20(15-25(37)35-17)18-3-6-22(30)24(32)13-18)27(38)34-9-2-10-36-11-7-28(16-33,8-12-36)21-5-4-19(29)14-23(21)31/h3-6,13-14,20H,2,7-12,15H2,1H3,(H,34,38)(H,35,37)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090341 ((R)-4-(3,4-Difluoro-phenyl)-2-methyl-6-oxo-1,4,5,6...) Show SMILES CC1=C([C@H](CC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |t:1| Show InChI InChI=1S/C28H30F2N4O2/c1-18-27(23(16-26(35)33-18)20-7-8-24(29)25(30)15-20)28(36)32-11-4-12-34-13-9-19(10-14-34)22-6-3-2-5-21(22)17-31/h2-3,5-8,15,19,23H,4,9-14,16H2,1H3,(H,32,36)(H,33,35)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50064733 (1-(1-{5-Fluoro-2-methoxy-4-[1-(2-methyl-1-oxy-pyri...) Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C33H37FN4O6/c1-22-23(7-5-13-37(22)41)20-35-14-11-26(12-15-35)44-31-19-30(42-2)27(18-28(31)34)32(39)36-16-9-25(10-17-36)38-29-8-4-3-6-24(29)21-43-33(38)40/h3-8,13,18-19,25-26H,9-12,14-17,20-21H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for cloned human oxytocin receptor (OT-R)				J Med Chem 41: 2146-63 (1998) Article DOI: 10.1021/jm9800797 BindingDB Entry DOI: 10.7270/Q2SN083Z
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50090326 ((R)-4-(3,4-Difluoro-phenyl)-1,2-dimethyl-6-oxo-1,4...) Show SMILES CN1C(=O)C[C@@H](C(C(=O)NCCCN2CCC(CC2)(C#N)c2ccc(F)cc2F)=C1C)c1ccc(F)c(F)c1 |c:30| Show InChI InChI=1S/C29H30F4N4O2/c1-18-27(21(16-26(38)36(18)2)19-4-7-23(31)25(33)14-19)28(39)35-10-3-11-37-12-8-29(17-34,9-13-37)22-6-5-20(30)15-24(22)32/h4-7,14-15,21H,3,8-13,16H2,1-2H3,(H,35,39)/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co. Curated by ChEMBL					Assay Description In vitro antagonism at Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 10: 1625-8 (2000) BindingDB Entry DOI: 10.7270/Q2445KQK
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164260 ((S)-1-(7-Chloro-5-hydroxy-5H-indeno[1,2-b]pyridine...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc12 Show InChI InChI=1S/C26H24Cl2N4O3/c27-17-6-5-15(13-29)16(11-17)14-31-24(33)22-4-2-10-32(22)25(34)26(35)20-3-1-9-30-23(20)19-8-7-18(28)12-21(19)26/h1,3,5-9,11-12,22,35H,2,4,10,13-14,29H2,(H,31,33)/t22-,26?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50164260 ((S)-1-(7-Chloro-5-hydroxy-5H-indeno[1,2-b]pyridine...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2cc(Cl)ccc2-c2ncccc12 Show InChI InChI=1S/C26H24Cl2N4O3/c27-17-6-5-15(13-29)16(11-17)14-31-24(33)22-4-2-10-32(22)25(34)26(35)20-3-1-9-30-23(20)19-8-7-18(28)12-21(19)26/h1,3,5-9,11-12,22,35H,2,4,10,13-14,29H2,(H,31,33)/t22-,26?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of coagulation factor II (thrombin) of human				J Med Chem 48: 2282-93 (2005) Article DOI: 10.1021/jm049423s BindingDB Entry DOI: 10.7270/Q2BR8RPD
					More data for this Ligand-Target Pair
Oxytocin receptor (Homo sapiens (Human))	BDBM50064719 (1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-4-trifluorome...) Show SMILES COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12 Show InChI InChI=1S/C33H34F4N4O6/c1-45-29-17-30(47-24-8-11-38(12-9-24)18-22-19-40(44)15-10-26(22)33(35,36)37)27(34)16-25(29)31(42)39-13-6-23(7-14-39)41-28-5-3-2-4-21(28)20-46-32(41)43/h2-5,10,15-17,19,23-24H,6-9,11-14,18,20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity for cloned human oxytocin receptor (OT-R)				J Med Chem 41: 2146-63 (1998) Article DOI: 10.1021/jm9800797 BindingDB Entry DOI: 10.7270/Q2SN083Z
					More data for this Ligand-Target Pair

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