Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'bentley' and Initial = 'd'   

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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM25771 (1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...) Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1 Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM25771 (1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...) Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1 Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM86453 (CAS_73573-87-2 | Formoterol | NSC_3083544) Show SMILES COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1 Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50318156 (CHEMBL1094785 | carmoterol) Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1 |r| Show InChI InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151724 (CHEMBL183948 | N-[2-Hydroxy-5-(1-hydroxy-2-{2-[3-(...) Show SMILES O[C@@H](CNCCc1cccc(OCCCOc2ccccc2)c1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C26H30N2O5/c29-19-28-24-17-21(10-11-25(24)30)26(31)18-27-13-12-20-6-4-9-23(16-20)33-15-5-14-32-22-7-2-1-3-8-22/h1-4,6-11,16-17,19,26-27,30-31H,5,12-15,18H2,(H,28,29)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151719 (CHEMBL363329 | N-[2-Hydroxy-5-(1-hydroxy-2-{2-[4-(...) Show SMILES O[C@@H](CNCCc1ccc(OCCCc2ccccc2)cc1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C26H30N2O4/c29-19-28-24-17-22(10-13-25(24)30)26(31)18-27-15-14-21-8-11-23(12-9-21)32-16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-13,17,19,26-27,30-31H,4,7,14-16,18H2,(H,28,29)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151721 (CHEMBL363260 | N-(2-Hydroxy-5-{(R)-1-hydroxy-2-[2-...) Show SMILES O[C@@H](CNCCc1ccc(OCCc2ccccc2)cc1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C25H28N2O4/c28-18-27-23-16-21(8-11-24(23)29)25(30)17-26-14-12-20-6-9-22(10-7-20)31-15-13-19-4-2-1-3-5-19/h1-11,16,18,25-26,29-30H,12-15,17H2,(H,27,28)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151718 (CHEMBL440561 | N-[2-Hydroxy-5-((R)-1-hydroxy-2-{2-...) Show SMILES O[C@@H](CNCCc1cccc(OCCCCc2ccccc2)c1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C27H32N2O4/c30-20-29-25-18-23(12-13-26(25)31)27(32)19-28-15-14-22-10-6-11-24(17-22)33-16-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-13,17-18,20,27-28,31-32H,4-5,9,14-16,19H2,(H,29,30)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151723 (CHEMBL185052 | N-[2-Hydroxy-5-((R)-1-hydroxy-2-{2-...) Show SMILES O[C@@H](CNCCc1ccc(OCCCCc2ccccc2)cc1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C27H32N2O4/c30-20-29-25-18-23(11-14-26(25)31)27(32)19-28-16-15-22-9-12-24(13-10-22)33-17-5-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-14,18,20,27-28,31-32H,4-5,8,15-17,19H2,(H,29,30)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151717 (CHEMBL184538 | N-[2-Hydroxy-5-(1-hydroxy-2-{2-[4-(...) Show SMILES O[C@@H](CNCCc1ccc(OC2Cc3ccccc3C2)cc1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C26H28N2O4/c29-17-28-24-15-21(7-10-25(24)30)26(31)16-27-12-11-18-5-8-22(9-6-18)32-23-13-19-3-1-2-4-20(19)14-23/h1-10,15,17,23,26-27,30-31H,11-14,16H2,(H,28,29)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076828 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES CNc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H38FN5O4S/c1-32-25-9-7-24(8-10-25)29(30(38)36-17-13-22(11-15-31)14-18-36)35-41(39,40)28-20-33-16-12-27(28)34-26(21-37)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,26,29,32,35,37H,11,13-15,17-19,21H2,1H3,(H,33,34)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076819 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES Nc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076823 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES NC(=N)NCC[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C26H38FN7O4S/c27-11-6-19-9-14-34(15-10-19)25(36)23(8-13-31-26(28)29)33-39(37,38)24-17-30-12-7-22(24)32-21(18-35)16-20-4-2-1-3-5-20/h1-5,7,12,17,19,21,23,33,35H,6,8-11,13-16,18H2,(H,30,32)(H4,28,29,31)/t21-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073283 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073283 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H40FN5O5S/c1-42-27-8-4-23(5-9-27)18-26(21-38)35-28-11-15-34-20-30(28)43(40,41)36-29(19-24-2-6-25(33)7-3-24)31(39)37-16-12-22(10-14-32)13-17-37/h2-9,11,15,20,22,26,29,36,38H,10,12-14,16-19,21,33H2,1H3,(H,34,35)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073297 (4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCC(O)CC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,33-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073298 (4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073298 (4-((S)-1-Benzyl-2-morpholin-4-yl-ethylamino)-pyrid...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CN2CCOCC2)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151720 (ARFORMOTEROL TARTRATE | CHEMBL1363 | CHEMBL605993 ...) Show SMILES COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 |r| Show InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50073294 (4-((S)-1-Benzyl-2-dimethylamino-ethylamino)-pyridi...) Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C32H43FN6O3S/c1-38(2)23-28(20-25-6-4-3-5-7-25)36-29-13-17-35-22-31(29)43(41,42)37-30(21-26-8-10-27(34)11-9-26)32(40)39-18-14-24(12-16-33)15-19-39/h3-11,13,17,22,24,28,30,37H,12,14-16,18-21,23,34H2,1-2H3,(H,35,36)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076837 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES Nc1cc(ccc1O)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C29H36FN5O5S/c30-12-8-20-10-14-35(15-11-20)29(38)28(22-6-7-26(37)24(31)17-22)34-41(39,40)27-18-32-13-9-25(27)33-23(19-36)16-21-4-2-1-3-5-21/h1-7,9,13,17-18,20,23,28,34,36-37H,8,10-12,14-16,19,31H2,(H,32,33)/t23-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075870 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES OCCOC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(CCCl)CC1 Show InChI InChI=1S/C32H41ClN4O6S/c33-14-10-24-12-16-37(17-13-24)32(40)30(21-26-6-8-28(39)9-7-26)36-44(41,42)31-22-34-15-11-29(31)35-27(23-43-19-18-38)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,27,30,36,38-39H,10,12-14,16-21,23H2,(H,34,35)/t27-,30-/m0/s1	PDB UniProtKB/SwissProt 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
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50151722 (CHEMBL185262 | N-(2-Hydroxy-5-{1-hydroxy-2-[2-(4-p...) Show SMILES O[C@@H](CNCCc1ccc(Oc2ccccc2)cc1)c1ccc(O)c(NC=O)c1 Show InChI InChI=1S/C23H24N2O4/c26-16-25-21-14-18(8-11-22(21)27)23(28)15-24-13-12-17-6-9-20(10-7-17)29-19-4-2-1-3-5-19/h1-11,14,16,23-24,27-28H,12-13,15H2,(H,25,26)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity for human beta-2 adrenergic receptor				Bioorg Med Chem Lett 14: 4705-10 (2004) Article DOI: 10.1016/j.bmcl.2004.06.086 BindingDB Entry DOI: 10.7270/Q2416XSZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076830 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES COc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H37FN4O5S/c1-40-26-9-7-24(8-10-26)29(30(37)35-17-13-22(11-15-31)14-18-35)34-41(38,39)28-20-32-16-12-27(28)33-25(21-36)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,25,29,34,36H,11,13-15,17-19,21H2,1H3,(H,32,33)/t25-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073295 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073295 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075873 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccc(OC)cc1 Show InChI InChI=1S/C31H41N5O5S/c1-3-22-13-16-36(17-14-22)31(38)29(19-24-4-8-25(32)9-5-24)35-42(39,40)30-20-33-15-12-28(30)34-26(21-37)18-23-6-10-27(41-2)11-7-23/h4-12,15,20,22,26,29,35,37H,3,13-14,16-19,21,32H2,1-2H3,(H,33,34)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076824 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccc(O)cc1 Show InChI InChI=1S/C29H35FN4O5S/c30-14-10-21-12-16-34(17-13-21)29(37)28(23-6-8-25(36)9-7-23)33-40(38,39)27-19-31-15-11-26(27)32-24(20-35)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,24,28,33,35-36H,10,12-14,16-18,20H2,(H,31,32)/t24-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076821 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccc2OCOc2c1 Show InChI InChI=1S/C30H35FN4O6S/c31-12-8-21-10-14-35(15-11-21)30(37)29(23-6-7-26-27(17-23)41-20-40-26)34-42(38,39)28-18-32-13-9-25(28)33-24(19-36)16-22-4-2-1-3-5-22/h1-7,9,13,17-18,21,24,29,34,36H,8,10-12,14-16,19-20H2,(H,32,33)/t24-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073292 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C32H42FN5O5S/c33-14-10-24-12-16-38(17-13-24)32(40)30(21-26-6-8-27(34)9-7-26)37-44(41,42)31-22-35-15-11-29(31)36-28(23-43-19-18-39)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,28,30,37,39H,10,12-14,16-21,23,34H2,(H,35,36)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073292 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C32H42FN5O5S/c33-14-10-24-12-16-38(17-13-24)32(40)30(21-26-6-8-27(34)9-7-26)37-44(41,42)31-22-35-15-11-29(31)36-28(23-43-19-18-39)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,28,30,37,39H,10,12-14,16-21,23,34H2,(H,35,36)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075871 (4-[(S)-1-(4-Hydroxy-piperidin-1-ylmethyl)-2-phenyl...) Show SMILES OC1CCN(C[C@H](Cc2ccccc2)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCF)CC2)CC1 Show InChI InChI=1S/C35H46FN5O4S/c36-17-11-27-13-21-41(22-14-27)35(43)33(24-29-9-5-2-6-10-29)39-46(44,45)34-25-37-18-12-32(34)38-30(23-28-7-3-1-4-8-28)26-40-19-15-31(42)16-20-40/h1-10,12,18,25,27,30-31,33,39,42H,11,13-17,19-24,26H2,(H,37,38)/t30-,33-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075868 (4-((S)-1-Morpholin-4-ylmethyl-2-phenyl-ethylamino)...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](CN1CCOCC1)Cc1ccccc1 Show InChI InChI=1S/C34H46N6O4S/c1-2-26-13-16-40(17-14-26)34(41)32(23-28-8-10-29(35)11-9-28)38-45(42,43)33-24-36-15-12-31(33)37-30(22-27-6-4-3-5-7-27)25-39-18-20-44-21-19-39/h3-12,15,24,26,30,32,38H,2,13-14,16-23,25,35H2,1H3,(H,36,37)/t30-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076829 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccc2ccccc2c1 Show InChI InChI=1S/C33H37FN4O4S/c34-16-12-24-14-18-38(19-15-24)33(40)32(28-11-10-26-8-4-5-9-27(26)21-28)37-43(41,42)31-22-35-17-13-30(31)36-29(23-39)20-25-6-2-1-3-7-25/h1-11,13,17,21-22,24,29,32,37,39H,12,14-16,18-20,23H2,(H,35,36)/t29-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50318159 (8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-diethylindan-2-y...) Show SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076822 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccccn1 Show InChI InChI=1S/C28H34FN5O4S/c29-13-9-21-11-16-34(17-12-21)28(36)27(25-8-4-5-14-31-25)33-39(37,38)26-19-30-15-10-24(26)32-23(20-35)18-22-6-2-1-3-7-22/h1-8,10,14-15,19,21,23,27,33,35H,9,11-13,16-18,20H2,(H,30,32)/t23-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076825 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccc(O)c(O)c1 Show InChI InChI=1S/C29H35FN4O6S/c30-12-8-20-10-14-34(15-11-20)29(38)28(22-6-7-25(36)26(37)17-22)33-41(39,40)27-18-31-13-9-24(27)32-23(19-35)16-21-4-2-1-3-5-21/h1-7,9,13,17-18,20,23,28,33,35-37H,8,10-12,14-16,19H2,(H,31,32)/t23-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075874 (4-[(S)-1-Hydroxymethyl-2-(4-methoxy-phenyl)-ethyla...) Show SMILES COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 Show InChI InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)19-26(22-37)34-28-12-16-33-21-30(28)42(39,40)35-29(20-24-5-3-2-4-6-24)31(38)36-17-13-23(11-15-32)14-18-36/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073301 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C30H37FN4O4S/c31-15-11-23-13-17-35(18-14-23)30(37)28(20-25-9-5-2-6-10-25)34-40(38,39)29-21-32-16-12-27(29)33-26(22-36)19-24-7-3-1-4-8-24/h1-10,12,16,21,23,26,28,34,36H,11,13-15,17-20,22H2,(H,32,33)/t26-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076836 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1ccccc1 Show InChI InChI=1S/C29H35FN4O4S/c30-15-11-22-13-17-34(18-14-22)29(36)28(24-9-5-2-6-10-24)33-39(37,38)27-20-31-16-12-26(27)32-25(21-35)19-23-7-3-1-4-8-23/h1-10,12,16,20,22,25,28,33,35H,11,13-15,17-19,21H2,(H,31,32)/t25-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50073281 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1 Show InChI InChI=1S/C30H39N5O4S/c1-2-22-13-16-35(17-14-22)30(37)28(19-24-8-10-25(31)11-9-24)34-40(38,39)29-20-32-15-12-27(29)33-26(21-36)18-23-6-4-3-5-7-23/h3-12,15,20,22,26,28,34,36H,2,13-14,16-19,21,31H2,1H3,(H,32,33)/t26-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50318157 (8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-butylindan-...) Show SMILES CCCCc1cc2CC(Cc2cc1CCCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C28H36N2O3/c1-3-5-7-18-13-20-15-22(16-21(20)14-19(18)8-6-4-2)29-17-26(32)23-9-11-25(31)28-24(23)10-12-27(33)30-28/h9-14,22,26,29,31-32H,3-8,15-17H2,1-2H3,(H,30,33)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50318158 (8-Hydroxy-5-[(R)-1-hydroxy-2-(5,6-di-n-propylindan...) Show SMILES CCCc1cc2CC(Cc2cc1CCC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C26H32N2O3/c1-3-5-16-11-18-13-20(14-19(18)12-17(16)6-4-2)27-15-24(30)21-7-9-23(29)26-22(21)8-10-25(31)28-26/h7-12,20,24,27,29-30H,3-6,13-15H2,1-2H3,(H,28,31)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075875 (4-((S)-1-Dimethylaminomethyl-2-phenyl-ethylamino)-...) Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C32H42FN5O3S/c1-37(2)24-28(21-26-9-5-3-6-10-26)35-29-14-18-34-23-31(29)42(40,41)36-30(22-27-11-7-4-8-12-27)32(39)38-19-15-25(13-17-33)16-20-38/h3-12,14,18,23,25,28,30,36H,13,15-17,19-22,24H2,1-2H3,(H,34,35)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075875 (4-((S)-1-Dimethylaminomethyl-2-phenyl-ethylamino)-...) Show SMILES CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C32H42FN5O3S/c1-37(2)24-28(21-26-9-5-3-6-10-26)35-29-14-18-34-23-31(29)42(40,41)36-30(22-27-11-7-4-8-12-27)32(39)38-19-15-25(13-17-33)16-20-38/h3-12,14,18,23,25,28,30,36H,13,15-17,19-22,24H2,1-2H3,(H,34,35)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075869 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](COCCO)Cc1ccccc1 Show InChI InChI=1S/C32H43N5O5S/c1-2-24-13-16-37(17-14-24)32(39)30(21-26-8-10-27(33)11-9-26)36-43(40,41)31-22-34-15-12-29(31)35-28(23-42-19-18-38)20-25-6-4-3-5-7-25/h3-12,15,22,24,28,30,36,38H,2,13-14,16-21,23,33H2,1H3,(H,34,35)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075869 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES CCC1CCN(CC1)C(=O)[C@H](Cc1ccc(N)cc1)NS(=O)(=O)c1cnccc1N[C@H](COCCO)Cc1ccccc1 Show InChI InChI=1S/C32H43N5O5S/c1-2-24-13-16-37(17-14-24)32(39)30(21-26-8-10-27(33)11-9-26)36-43(40,41)31-22-34-15-12-29(31)35-28(23-42-19-18-38)20-25-6-4-3-5-7-25/h3-12,15,22,24,28,30,36,38H,2,13-14,16-21,23,33H2,1H3,(H,34,35)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50318161 (8-Hydroxy-5-[(R)-1-hydroxy-2-(indan-2-ylamino)-eth...) Show SMILES O[C@@H](CNC1Cc2ccccc2C1)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C20H20N2O3/c23-17-7-5-15(16-6-8-19(25)22-20(16)17)18(24)11-21-14-9-12-3-1-2-4-13(12)10-14/h1-8,14,18,21,23-24H,9-11H2,(H,22,25)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	218	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay				J Med Chem 53: 3675-84 (2010) Article DOI: 10.1021/jm100068m BindingDB Entry DOI: 10.7270/Q27H1JRT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50075872 (4-[(S)-1-(2-Hydroxy-ethoxymethyl)-2-phenyl-ethylam...) Show SMILES OCCOC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCF)CC1 Show InChI InChI=1S/C32H41FN4O5S/c33-15-11-25-13-17-37(18-14-25)32(39)30(22-27-9-5-2-6-10-27)36-43(40,41)31-23-34-16-12-29(31)35-28(24-42-20-19-38)21-26-7-3-1-4-8-26/h1-10,12,16,23,25,28,30,36,38H,11,13-15,17-22,24H2,(H,34,35)/t28-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Center Curated by ChEMBL					Assay Description In vitro inhibtion of human thrombin.				Bioorg Med Chem Lett 9: 737-42 (1999) BindingDB Entry DOI: 10.7270/Q2BG2N6V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50076834 (4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...) Show SMILES OC[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CCF)CC1)c1cscn1 Show InChI InChI=1S/C26H32FN5O4S2/c27-10-6-19-8-12-32(13-9-19)26(34)25(23-17-37-18-29-23)31-38(35,36)24-15-28-11-7-22(24)30-21(16-33)14-20-4-2-1-3-5-20/h1-5,7,11,15,17-19,21,25,31,33H,6,8-10,12-14,16H2,(H,28,30)/t21-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Horsham Research Centre Curated by ChEMBL					Assay Description Binding affinity to human thrombin				Bioorg Med Chem Lett 9: 1103-8 (1999) BindingDB Entry DOI: 10.7270/Q2SB44XG
					More data for this Ligand-Target Pair

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