Compile Data Set for Download or QSAR

Found 8326 hits with Last Name = 'mun' and Initial = 'j'   

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))	BDBM50096629 (3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(O)=O |wU:4.23,28.31,1.0,wD:25.27,(5.13,2.97,;5.13,1.42,;6.6,1.89,;7.51,.65,;6.6,-.59,;5.13,-.12,;3.8,-.9,;3.8,-2.44,;2.46,-.12,;2.46,1.42,;3.8,2.19,;1.11,2.19,;.34,.84,;1.88,3.55,;-.23,2.96,;-.25,4.5,;-1.58,5.28,;-1.58,6.83,;-.25,7.6,;1.08,6.83,;1.08,5.28,;7.07,-2.07,;6.04,-3.21,;8.57,-2.39,;9.05,-3.87,;8,-5.01,;6.51,-4.68,;5.47,-5.81,;5.95,-7.27,;4.92,-8.43,;7.44,-7.61,;8.47,-6.48,;10.55,-4.19,;11.58,-3.06,;11.02,-5.67,;12.42,-6.3,;9.87,-6.69,)| Show InChI InChI=1S/C24H32N4O7S/c25-17-8-6-16(7-9-17)21(22(30)24(32)33)26-23(31)19-11-10-18-12-27(13-20(29)28(18)19)36(34,35)14-15-4-2-1-3-5-15/h1-5,16-19,21H,6-14,25H2,(H,26,31)(H,32,33)/t16-,17-,18-,19-,21?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072528 ((6S,8aS)-2-[3-(3,4-Dichloro-phenyl)-propionyl]-4-o...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)c1nccs1 Show InChI InChI=1S/C26H31Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20H,1-2,4-5,7-9,13-14H2,(H,33,39)(H4,29,30,32)/t16-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.106	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50096623 (3-(4-Amino-cyclohexyl)-2-oxo-3-[(4-oxo-2-phenylmet...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)OC |wU:4.23,28.31,1.0,wD:25.27,(3.92,9.02,;3.92,7.48,;5.38,7.95,;6.28,6.69,;5.38,5.45,;3.92,5.93,;2.59,5.15,;2.59,3.6,;1.25,5.93,;1.25,7.48,;2.59,8.23,;-.09,8.23,;-.87,6.9,;.66,9.6,;-1.43,9.02,;-1.45,10.56,;-2.79,11.34,;-2.79,12.91,;-1.45,13.66,;-.11,12.91,;-.11,11.34,;5.84,3.98,;4.82,2.84,;7.33,3.65,;7.81,2.16,;6.77,1.02,;5.28,1.36,;4.24,.22,;4.72,-1.24,;3.7,-2.39,;6.21,-1.58,;7.25,-.42,;9.3,1.85,;10.34,2.98,;9.81,.32,;8.66,-.81,;11.36,-.02,;11.85,-1.53,)| Show InChI InChI=1S/C25H34N4O7S/c1-36-25(33)23(31)22(17-7-9-18(26)10-8-17)27-24(32)20-12-11-19-13-28(14-21(30)29(19)20)37(34,35)15-16-5-3-2-4-6-16/h2-6,17-20,22H,7-15,26H2,1H3,(H,27,32)/t17-,18-,19-,20-,22?/m0/s1	PDB UniProtKB/SwissProt 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
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50096628 (3-(4-Amino-cyclohexyl)-2-oxo-3-[((6S,8aS)-4-oxo-2-...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)SCC |wU:4.23,28.31,1.0,wD:25.27,(5.69,3.15,;5.69,1.59,;7.16,2.07,;8.07,.82,;7.16,-.41,;5.69,.05,;4.36,-.72,;4.36,-2.27,;3.02,.05,;3.02,1.59,;4.36,2.36,;1.67,2.36,;.9,1.02,;2.44,3.72,;.33,3.13,;.31,4.68,;-1.02,5.45,;-1.02,7.01,;.31,7.77,;1.64,7.01,;1.64,5.45,;7.63,-1.89,;6.6,-3.04,;9.13,-2.22,;9.61,-3.69,;8.57,-4.84,;7.07,-4.5,;6.03,-5.63,;6.51,-7.09,;5.48,-8.25,;8,-7.44,;9.03,-6.3,;11.11,-4.02,;12.14,-2.88,;11.58,-5.49,;10.44,-6.52,;12.98,-6.13,;13.12,-7.67,;14.53,-8.3,)| Show InChI InChI=1S/C26H36N4O6S2/c1-2-37-26(34)24(32)23(18-8-10-19(27)11-9-18)28-25(33)21-13-12-20-14-29(15-22(31)30(20)21)38(35,36)16-17-6-4-3-5-7-17/h3-7,18-21,23H,2,8-16,27H2,1H3,(H,28,33)/t18-,19-,20-,21-,23?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50160248 ((2S,3S)-2-[alpha-(2-Methylphenylthio)phenylmethyl]...) Show SMILES Cc1ccccc1S[C@H]([C@@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C18H21NOS/c1-14-7-5-6-10-17(14)21-18(15-8-3-2-4-9-15)16-13-19-11-12-20-16/h2-10,16,18-19H,11-13H2,1H3/t16-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells				J Med Chem 52: 62-73 (2009) Article DOI: 10.1021/jm800817h BindingDB Entry DOI: 10.7270/Q2CN74TN
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50096620 ((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)NC |wU:4.23,28.31,1.0,wD:25.27,(7.74,2.61,;7.74,1.07,;9.21,1.54,;10.11,.3,;9.21,-.94,;7.74,-.48,;6.41,-1.25,;6.41,-2.79,;5.07,-.48,;5.07,1.07,;6.41,1.84,;3.72,1.84,;2.95,.48,;4.49,3.2,;2.37,2.61,;2.36,4.15,;3.69,4.93,;3.69,6.47,;2.36,7.24,;1.03,6.47,;1.03,4.93,;9.68,-2.42,;8.65,-3.56,;11.18,-2.74,;11.65,-4.22,;10.62,-5.36,;9.12,-5.03,;8.07,-6.16,;8.56,-7.63,;7.53,-8.78,;10.05,-7.96,;11.08,-6.84,;13.15,-4.54,;14.19,-3.42,;13.63,-6.02,;12.49,-7.05,;15.02,-6.65,;16.27,-5.76,)| Show InChI InChI=1S/C25H35N5O6S/c1-27-25(34)23(32)22(17-7-9-18(26)10-8-17)28-24(33)20-12-11-19-13-29(14-21(31)30(19)20)37(35,36)15-16-5-3-2-4-6-16/h2-6,17-20,22H,7-15,26H2,1H3,(H,27,34)(H,28,33)/t17-,18-,19-,20-,22?/m0/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
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072536 ((6S,8aS)-2-(3-Naphthalen-1-yl-propionyl)-4-oxo-oct...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1cccc2ccccc12)C(=O)c1nccs1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-14-4-9-23(27(40)29-33-15-16-42-29)35-28(41)24-12-11-21-17-36(18-26(39)37(21)24)25(38)13-10-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,15-16,21,23-24H,4,9-14,17-18H2,(H,35,41)(H4,31,32,34)/t21-,23?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM14774 (3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...) Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50072524 ((6S,8aS)-4-Oxo-2-[3-(2-trifluoromethyl-phenyl)-pro...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1C(F)(F)F)C(=O)c1nccs1 Show InChI InChI=1S/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/t17-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072527 ((6S,8aS)-4-Oxo-2-(3-p-tolyl-propionyl)-octahydro-p...) Show SMILES Cc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1 Show InChI InChI=1S/C27H35N7O4S/c1-17-4-6-18(7-5-17)8-11-22(35)33-15-19-9-10-21(34(19)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-39-26/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072537 ((6S,8aS)-2-[3-(4-Methoxy-phenyl)-propionyl]-4-oxo-...) Show SMILES COc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1 Show InChI InChI=1S/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t18-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072534 ((6S,8aS)-2-(3-Naphthalen-2-yl-propionyl)-4-oxo-oct...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc2ccccc2c1)C(=O)c1nccs1 Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/t22-,23?,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Rattus norvegicus)	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem Inc. Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit the amidolytic activity of thrombin				Bioorg Med Chem Lett 11: 3161-4 (2001) BindingDB Entry DOI: 10.7270/Q2JM28XZ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072740 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibitory activity of the compound towards Thrombin				J Med Chem 43: 361-8 (2000) BindingDB Entry DOI: 10.7270/Q2P26XCW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072532 ((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50427452 (CHEMBL2326941) Show SMILES COc1ccc(cc1OCCCCOc1ccc(cc1)-c1nnn[nH]1)C1=NN(C2CCCCCC2)C(=O)[C@@H]2CC=CC[C@H]12 |r,c:43,t:28| Show InChI InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Amsterdam Curated by ChEMBL					Assay Description Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay				J Med Chem 61: 3870-3888 (2018) Article DOI: 10.1021/acs.jmedchem.7b01670 BindingDB Entry DOI: 10.7270/Q2P84FF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM50347563 (CHEMBL1801740) Show SMILES CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(ccc12)-c1ccccc1-c1nnn[nH]1 |r| Show InChI InChI=1S/C29H31N7/c1-5-26-31-27-18(4)15-21(14-17(2)3)30-29(27)36(26)25-13-11-20-16-19(10-12-23(20)25)22-8-6-7-9-24(22)28-32-34-35-33-28/h6-10,12,15-17,25H,5,11,13-14H2,1-4H3,(H,32,33,34,35)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Binding affinity to human Angiotensin receptor 1				J Med Chem 54: 4219-33 (2011) Article DOI: 10.1021/jm200409s BindingDB Entry DOI: 10.7270/Q2SB463J
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50096621 ((6S,8aS)-4-Oxo-2-phenylmethanesulfonyl-octahydro-p...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)c1nc2ccccc2s1 |wU:4.23,28.31,1.0,wD:25.27,(10.01,.48,;10.01,-1.06,;11.46,-.59,;12.37,-1.84,;11.46,-3.08,;10.01,-2.6,;8.68,-3.37,;8.68,-4.92,;7.33,-2.6,;7.33,-1.06,;8.68,-.29,;6,-.29,;5.23,-1.64,;6.77,1.05,;4.65,.48,;4.64,2.02,;3.3,2.79,;3.3,4.33,;4.64,5.1,;5.97,4.33,;5.97,2.79,;11.95,-4.55,;10.9,-5.68,;13.44,-4.88,;13.91,-6.35,;12.88,-7.47,;11.37,-7.15,;10.34,-8.28,;10.83,-9.74,;9.8,-10.88,;12.3,-10.06,;13.35,-8.94,;15.41,-6.67,;16.43,-5.54,;15.87,-8.14,;17.27,-8.77,;17.11,-10.32,;18.11,-11.49,;17.6,-12.95,;16.08,-13.23,;15.08,-12.06,;15.59,-10.6,;14.85,-9.27,)| Show InChI InChI=1S/C30H35N5O5S2/c31-21-12-10-20(11-13-21)27(28(37)30-32-23-8-4-5-9-25(23)41-30)33-29(38)24-15-14-22-16-34(17-26(36)35(22)24)42(39,40)18-19-6-2-1-3-7-19/h1-9,20-22,24,27H,10-18,31H2,(H,33,38)/t20-,21-,22-,24-,27?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401001 (CHEMBL2206288) Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)| Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401001 (CHEMBL2206288) Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)| Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.891	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072520 ((6S,8aS)-2-[3-(2-Fluoro-phenyl)-propionyl]-4-oxo-o...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1F)C(=O)c1nccs1 Show InChI InChI=1S/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/t17-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50199005 ((S)-2-((S)-(2-methoxyphenoxy)(phenyl)methyl)morpho...) Show SMILES COc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C18H21NO3/c1-20-15-9-5-6-10-16(15)22-18(14-7-3-2-4-8-14)17-13-19-11-12-21-17/h2-10,17-19H,11-13H2,1H3/t17-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells				J Med Chem 52: 62-73 (2009) Article DOI: 10.1021/jm800817h BindingDB Entry DOI: 10.7270/Q2CN74TN
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111673 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C29H31N5O4S/c30-28(31)23-13-11-20(12-14-23)17-32-29(36)25-16-15-24-18-33(19-26(35)34(24)25)39(37,38)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,27H,15-19H2,(H3,30,31)(H,32,36)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111661 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)cc1 Show InChI InChI=1S/C30H33N5O4S/c31-29(32)24-13-11-21(12-14-24)17-33-30(37)27-16-15-25-18-34(19-28(36)35(25)27)40(38,39)20-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25-27H,15-20H2,(H3,31,32)(H,33,37)/t25-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50254209 ((2S,3S)-2-[alpha-(2-Methylphenoxy)phenylmethyl]mor...) Show SMILES Cc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C18H21NO2/c1-14-7-5-6-10-16(14)21-18(15-8-3-2-4-9-15)17-13-19-11-12-20-17/h2-10,17-19H,11-13H2,1H3/t17-,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.02	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells				J Med Chem 52: 62-73 (2009) Article DOI: 10.1021/jm800817h BindingDB Entry DOI: 10.7270/Q2CN74TN
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50370475 (S,S-REBOXETINE) Show SMILES CCOc1ccccc1O[C@H]([C@H]1CNCCO1)c1ccccc1 |r| Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	1.04	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells				J Med Chem 52: 62-73 (2009) Article DOI: 10.1021/jm800817h BindingDB Entry DOI: 10.7270/Q2CN74TN
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401002 (CHEMBL2206292) Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)| Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50080924 (CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...) Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1 Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 9: 2503-8 (1999) BindingDB Entry DOI: 10.7270/Q2028QRW
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072533 ((6S,8aS)-4-Oxo-2-(4-phenyl-butyryl)-octahydro-pyrr...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCCc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C27H35N7O4S/c28-27(29)31-13-5-9-20(24(37)26-30-14-15-39-26)32-25(38)21-12-11-19-16-33(17-23(36)34(19)21)22(35)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17H2,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401002 (CHEMBL2206292) Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)| Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401007 (CHEMBL209478) Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(CN(C)C)cc1 Show InChI InChI=1S/C18H24N2/c1-19(2)13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-20(3)4/h5-12H,13-14H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401007 (CHEMBL209478) Show SMILES CN(C)Cc1ccc(cc1)-c1ccc(CN(C)C)cc1 Show InChI InChI=1S/C18H24N2/c1-19(2)13-15-5-9-17(10-6-15)18-11-7-16(8-12-18)14-20(3)4/h5-12H,13-14H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401002 (CHEMBL2206292) Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)| Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401002 (CHEMBL2206292) Show SMILES CC(C)CNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:7.6,wD:9.9,(6.68,-19.62,;6.28,-18.13,;4.79,-17.73,;7.37,-17.04,;8.85,-17.44,;9.94,-16.35,;9.54,-14.87,;11.43,-16.75,;12.76,-15.98,;13.53,-17.32,;14.3,-18.65,;12.2,-18.09,;14.87,-16.55,;14.87,-15.01,;16.2,-14.24,;17.54,-15.01,;18.87,-14.24,;20.2,-15.01,;20.36,-16.54,;21.87,-16.86,;22.64,-15.52,;21.61,-14.38,;17.54,-16.55,;18.87,-17.32,;16.2,-17.32,)| Show InChI InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25)/t16-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401004 (CHEMBL2206291) Show SMILES CCN(C)C(=O)[C@H]1C[C@H](C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:6.5,8.10,(5.81,-12.97,;6.58,-14.3,;8.12,-14.3,;8.89,-12.97,;8.89,-15.64,;8.12,-16.97,;10.43,-15.64,;11.51,-14.55,;12.6,-15.64,;11.51,-16.72,;14.14,-15.64,;14.91,-14.3,;16.45,-14.3,;17.22,-15.64,;18.76,-15.64,;19.53,-14.3,;21.06,-14.14,;21.39,-12.63,;20.05,-11.86,;18.91,-12.89,;16.45,-16.97,;17.22,-18.3,;14.91,-16.97,)| Show InChI InChI=1S/C19H27FN2O/c1-3-21(2)19(23)17-10-16(11-17)14-6-7-15(18(20)12-14)13-22-8-4-5-9-22/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3/t16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401004 (CHEMBL2206291) Show SMILES CCN(C)C(=O)[C@H]1C[C@H](C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:6.5,8.10,(5.81,-12.97,;6.58,-14.3,;8.12,-14.3,;8.89,-12.97,;8.89,-15.64,;8.12,-16.97,;10.43,-15.64,;11.51,-14.55,;12.6,-15.64,;11.51,-16.72,;14.14,-15.64,;14.91,-14.3,;16.45,-14.3,;17.22,-15.64,;18.76,-15.64,;19.53,-14.3,;21.06,-14.14,;21.39,-12.63,;20.05,-11.86,;18.91,-12.89,;16.45,-16.97,;17.22,-18.3,;14.91,-16.97,)| Show InChI InChI=1S/C19H27FN2O/c1-3-21(2)19(23)17-10-16(11-17)14-6-7-15(18(20)12-14)13-22-8-4-5-9-22/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3/t16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401003 (CHEMBL2151197) Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)| Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401003 (CHEMBL2151197) Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)| Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human histone H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated ...				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50111675 ((6S,8aS)-2-(2,2-Diphenyl-ethanesulfonyl)-4-oxo-oct...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)CC(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C29H38N6O5S/c30-29(32-38)33-15-13-21(14-16-33)17-31-28(37)26-12-11-24-18-34(19-27(36)35(24)26)41(39,40)20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26,38H,11-20H2,(H2,30,32)(H,31,37)/t24-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111658 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES Cc1cc(ccc1CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)C(c1ccccc1)c1ccccc1)C(N)=N Show InChI InChI=1S/C30H33N5O4S/c1-20-16-23(29(31)32)12-13-24(20)17-33-30(37)26-15-14-25-18-34(19-27(36)35(25)26)40(38,39)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,25-26,28H,14-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111665 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 Show InChI InChI=1S/C28H36N6O5S/c29-28(31-37)32-15-13-20(14-16-32)17-30-27(36)24-12-11-23-18-33(19-25(35)34(23)24)40(38,39)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-24,26,37H,11-19H2,(H2,29,31)(H,30,36)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50111672 ((6S,8aS)-2-(Diphenyl-methanesulfonyl)-4-oxo-octahy...) Show SMILES NC(=N)[C@H]1CC[C@H](CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)S(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 |wU:11.10,3.2,wD:14.21,6.6,(18.98,-7.59,;17.96,-8.75,;18.42,-10.22,;16.46,-8.41,;15.41,-9.57,;13.92,-9.24,;13.45,-7.8,;11.96,-7.48,;11.48,-6.01,;9.97,-5.69,;8.95,-6.84,;9.5,-4.22,;10.39,-2.99,;9.48,-1.74,;8.03,-2.22,;6.68,-1.45,;5.37,-2.22,;5.35,-3.76,;6.68,-4.53,;6.68,-6.07,;8.03,-3.76,;4.02,-1.45,;5.12,-.35,;2.93,-.35,;2.69,-2.23,;2.78,-3.76,;1.48,-4.6,;1.56,-6.14,;2.93,-6.84,;4.23,-6,;4.15,-4.46,;1.33,-1.52,;.03,-2.36,;-1.33,-1.67,;-1.42,-.12,;-.12,.72,;1.24,.02,;14.47,-6.65,;15.97,-6.96,)| Show InChI InChI=1S/C29H37N5O4S/c30-28(31)23-13-11-20(12-14-23)17-32-29(36)25-16-15-24-18-33(19-26(35)34(24)25)39(37,38)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-25,27H,11-19H2,(H3,30,31)(H,32,36)/t20-,23-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shire BioChem. Curated by ChEMBL					Assay Description Inhibition of amidolytic activity of thrombin				Bioorg Med Chem Lett 12: 1181-4 (2002) BindingDB Entry DOI: 10.7270/Q22V2FFT
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50096622 (CHEMBL3084834 | {3-(4-Amino-cyclohexyl)-2-oxo-3-[(...) Show SMILES [H][C@@]12CC[C@H](N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)C(=O)NC([C@H]1CC[C@H](N)CC1)C(=O)C(=O)NCC(O)=O |wU:4.23,28.31,1.0,wD:25.27,(5.27,4.74,;5.27,3.18,;6.74,3.66,;7.65,2.41,;6.74,1.17,;5.27,1.64,;3.94,.87,;3.94,-.68,;2.6,1.64,;2.6,3.18,;3.94,3.95,;1.25,3.95,;.48,2.61,;2.02,5.31,;-.09,4.72,;-.11,6.28,;-1.44,7.05,;-1.44,8.59,;-.11,9.36,;1.22,8.59,;1.22,7.05,;7.21,-.29,;6.18,-1.45,;8.71,-.63,;9.19,-2.1,;8.14,-3.25,;6.65,-2.91,;5.61,-4.05,;6.09,-5.5,;5.06,-6.66,;7.58,-5.85,;8.61,-4.71,;10.69,-2.43,;11.72,-1.29,;11.16,-3.9,;10.02,-4.93,;12.56,-4.54,;12.7,-6.08,;14.11,-6.71,;14.26,-8.25,;15.37,-5.81,)| Show InChI InChI=1S/C26H35N5O8S/c27-18-8-6-17(7-9-18)23(24(35)26(37)28-12-22(33)34)29-25(36)20-11-10-19-13-30(14-21(32)31(19)20)40(38,39)15-16-4-2-1-3-5-16/h1-5,17-20,23H,6-15,27H2,(H,28,37)(H,29,36)(H,33,34)/t17-,18-,19-,20-,23?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Pharma Inc. Curated by ChEMBL					Assay Description In vitro activity of the compound against human alpha thrombin was determined				Bioorg Med Chem Lett 11: 287-90 (2001) BindingDB Entry DOI: 10.7270/Q2P55MS6
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401001 (CHEMBL2206288) Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)| Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401001 (CHEMBL2206288) Show SMILES C([C@H]1C[C@H](C1)c1ccc(CN2CCCC2)cc1)N1CCOCC1 |r,wU:3.5,1.0,(12.44,-17.63,;13.93,-17.23,;14.7,-15.89,;16.03,-16.66,;15.26,-18,;17.52,-16.26,;18.61,-17.35,;20.1,-16.95,;20.5,-15.47,;21.98,-15.07,;23.07,-16.16,;22.83,-17.68,;24.2,-18.38,;25.29,-17.29,;24.59,-15.92,;19.41,-14.38,;17.92,-14.78,;11.35,-16.54,;11.75,-15.05,;10.66,-13.96,;9.18,-14.36,;8.78,-15.85,;9.87,-16.93,)| Show InChI InChI=1S/C20H30N2O/c1-2-8-21(7-1)15-17-3-5-19(6-4-17)20-13-18(14-20)16-22-9-11-23-12-10-22/h3-6,18,20H,1-2,7-16H2/t18-,20+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401003 (CHEMBL2151197) Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)| Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM50401003 (CHEMBL2151197) Show SMILES CCNC(=O)[C@H]1C[C@](F)(C1)c1ccc(CN2CCCC2)c(F)c1 |r,wU:5.4,wD:7.7,(15.4,-34.66,;16.73,-35.43,;18.07,-34.66,;19.4,-35.43,;19.4,-36.97,;20.73,-34.66,;21.13,-33.17,;22.62,-33.57,;23.84,-34.51,;22.22,-35.06,;23.95,-32.81,;25.29,-33.58,;26.62,-32.81,;26.62,-31.26,;27.95,-30.48,;29.28,-31.25,;29.46,-32.78,;30.97,-33.09,;31.73,-31.76,;30.7,-30.62,;25.28,-30.5,;25.28,-28.96,;23.95,-31.27,)| Show InChI InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-n-alpha-methylhistamine from human histone H3 receptor homogenate after 60 mins by scintillation counting				J Med Chem 54: 7602-20 (2011) Article DOI: 10.1021/jm200939b BindingDB Entry DOI: 10.7270/Q27D2W9G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50072530 ((6S,8aS)-4-Oxo-2-phenylacetyl-octahydro-pyrrolo[1,...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)C(=O)c1nccs1 Show InChI InChI=1S/C25H31N7O4S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-37-24)30-23(36)19-9-8-17-14-31(15-21(34)32(17)19)20(33)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t17-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072541 ((6S,8aS)-4-Oxo-2-(3-pyridin-2-yl-propionyl)-octahy...) Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccn1)C(=O)c1nccs1 Show InChI InChI=1S/C25H32N8O4S/c26-25(27)30-11-3-5-18(22(36)24-29-12-13-38-24)31-23(37)19-8-7-17-14-32(15-21(35)33(17)19)20(34)9-6-16-4-1-2-10-28-16/h1-2,4,10,12-13,17-19H,3,5-9,11,14-15H2,(H,31,37)(H4,26,27,30)/t17-,18?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50072519 ((6S,8aS)-2-[(S)-2-Amino-3-(4-fluoro-phenyl)-propio...) Show SMILES N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1 Show InChI InChI=1S/C26H33FN8O4S/c27-16-5-3-15(4-6-16)12-18(28)25(39)34-13-17-7-8-20(35(17)21(36)14-34)23(38)33-19(2-1-9-32-26(29)30)22(37)24-31-10-11-40-24/h3-6,10-11,17-20H,1-2,7-9,12-14,28H2,(H,33,38)(H4,29,30,32)/t17-,18-,19?,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BioChem Therapeutic Inc. Curated by ChEMBL					Assay Description Binding affinity of the compound against thrombin				Bioorg Med Chem Lett 8: 3193-8 (1999) BindingDB Entry DOI: 10.7270/Q2HT2NGF
					More data for this Ligand-Target Pair

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