Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 12 entry = 50009170   

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))	BDBM50525905 (CHEMBL4517343) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccc(Cl)c1)C1Cc2ccccc2B(O)O1 Show InChI InChI=1S/C22H20BClN2O3.ClH/c24-17-6-3-4-14(10-17)13-28-21-12-16(8-9-18(21)22(25)26)20-11-15-5-1-2-7-19(15)23(27)29-20;/h1-10,12,20,27H,11,13H2,(H3,25,26);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525914 (CHEMBL4558285) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccnc1)[C@H]1Cc2ccc(cc2B(O)O1)C(F)(F)F |r| Show InChI InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m1./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525904 (CHEMBL4461533) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccnc1)C1Cc2cc(Cl)c(F)cc2B(O)O1 Show InChI InChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525912 (CHEMBL4543039) Show SMILES Cl.NC(=N)c1ccc(CC2OB(O)c3cc(F)ccc23)cc1OCc1cccnc1 Show InChI InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-16-18(10-15)22(27)29-20(16)9-13-3-5-17(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525917 (CHEMBL4579813) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccnc1)C1Cc2ccccc2B(O)O1 Show InChI InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19;/h1-9,11-12,19,26H,10,13H2,(H3,23,24);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525900 (CHEMBL4460168) Show SMILES Cl.Cc1cccc2CC(OB(O)c12)c1ccc(C(N)=N)c(OCc2cccnc2)c1 Show InChI InChI=1S/C22H22BN3O3.ClH/c1-14-4-2-6-17-11-19(29-23(27)21(14)17)16-7-8-18(22(24)25)20(10-16)28-13-15-5-3-9-26-12-15;/h2-10,12,19,27H,11,13H2,1H3,(H3,24,25);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525911 (CHEMBL4535907) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1ccccc1Cl)C1Cc2ccccc2B(O)O1 Show InChI InChI=1S/C22H20BClN2O3.ClH/c24-19-8-4-2-6-16(19)13-28-21-12-15(9-10-17(21)22(25)26)20-11-14-5-1-3-7-18(14)23(27)29-20;/h1-10,12,20,27H,11,13H2,(H3,25,26);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525895 (CHEMBL4447752) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccnc1)C1Cc2ccc(cc2B(O)O1)C(F)(F)F Show InChI InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.98E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525897 (CHEMBL4536142) Show SMILES Cl.Cc1ccc2B(O)OC(Cc3ccc(C(N)=N)c(OCc4cccnc4)c3)c2c1 Show InChI InChI=1S/C22H22BN3O3.ClH/c1-14-4-7-19-18(9-14)21(29-23(19)27)11-15-5-6-17(22(24)25)20(10-15)28-13-16-3-2-8-26-12-16;/h2-10,12,21,27H,11,13H2,1H3,(H3,24,25);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525903 (CHEMBL4436048) Show SMILES Cl.NC(=N)c1ccc(CC2OB(O)c3ccccc23)cc1OCc1cccnc1 Show InChI InChI=1S/C21H20BN3O3.ClH/c23-21(24)17-8-7-14(10-19(17)27-13-15-4-3-9-25-12-15)11-20-16-5-1-2-6-18(16)22(26)28-20;/h1-10,12,20,26H,11,13H2,(H3,23,24);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525913 (CHEMBL4464120) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccnc1)C1Cc2ccc(F)cc2B(O)O1 Show InChI InChI=1S/C21H19BFN3O3.ClH/c23-16-5-3-14-8-19(29-22(27)18(14)10-16)15-4-6-17(21(24)25)20(9-15)28-12-13-2-1-7-26-11-13;/h1-7,9-11,19,27H,8,12H2,(H3,24,25);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525901 (CHEMBL4448315) Show SMILES Cl.NC(=N)c1ccc(CC2OB(O)c3ccc(F)cc23)cc1OCc1cccnc1 Show InChI InChI=1S/C21H19BFN3O3.ClH/c23-15-4-6-18-17(10-15)20(29-22(18)27)9-13-3-5-16(21(24)25)19(8-13)28-12-14-2-1-7-26-11-14;/h1-8,10-11,20,27H,9,12H2,(H3,24,25);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525899 (CHEMBL4465265) Show SMILES Cl.NC(=N)c1ccc(cc1OCc1cccnc1)[C@@H]1Cc2ccc(cc2B(O)O1)C(F)(F)F |r| Show InChI InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525918 (CHEMBL4473069) Show SMILES Cl.NC(=N)c1ccc(CC2OB(O)c3cc(ccc23)C(F)(F)F)cc1OCc1cccnc1 Show InChI InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50525902 (CHEMBL4547455) Show SMILES Cl.COc1ccc2B(O)OC(Cc3ccc(C(N)=N)c(OCc4cccnc4)c3)c2c1 Show InChI InChI=1S/C22H22BN3O4.ClH/c1-28-16-5-7-19-18(11-16)21(30-23(19)27)10-14-4-6-17(22(24)25)20(9-14)29-13-15-3-2-8-26-12-15;/h2-9,11-12,21,27H,10,13H2,1H3,(H3,24,25);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate i...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126675 BindingDB Entry DOI: 10.7270/Q2571GG1
					More data for this Ligand-Target Pair