Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50033681   

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))	BDBM50349614 (CHEMBL1808954) Show SMILES CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H30F2N4O5/c1-4-38-28(37)27(36)35(15-18-11-20(30)13-21(31)12-18)22-7-10-25-24(14-22)34(3)16-29(2,40-25)17-39-23-8-5-19(6-9-23)26(32)33/h5-14H,4,15-17H2,1-3H3,(H3,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349611 (CHEMBL1808951 | CHEMBL2216905) Show SMILES CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-6-5-7-21(30)14-19)22-10-13-25-24(15-22)33(3)17-29(2,39-25)18-38-23-11-8-20(9-12-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349616 (CHEMBL1808956) Show SMILES CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2N(C)CC(C)(COc3ccc(cc3)C(N)=N)Oc2c1 Show InChI InChI=1S/C29H33FN4O4/c1-4-36-27(35)17-34(16-20-5-9-22(30)10-6-20)23-11-14-25-26(15-23)38-29(2,18-33(25)3)19-37-24-12-7-21(8-13-24)28(31)32/h5-15H,4,16-19H2,1-3H3,(H3,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349612 (CHEMBL1808952) Show SMILES CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H31FN4O5/c1-4-37-28(36)27(35)34(16-19-5-9-21(30)10-6-19)22-11-14-25-24(15-22)33(3)17-29(2,39-25)18-38-23-12-7-20(8-13-23)26(31)32/h5-15H,4,16-18H2,1-3H3,(H3,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349615 (CHEMBL1808955) Show SMILES CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2N(C)CC(C)(COc3ccc(cc3)C(N)=N)Oc2c1 Show InChI InChI=1S/C29H33FN4O4/c1-4-36-27(35)17-34(16-20-6-5-7-22(30)14-20)23-10-13-25-26(15-23)38-29(2,18-33(25)3)19-37-24-11-8-21(9-12-24)28(31)32/h5-15H,4,16-19H2,1-3H3,(H3,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349613 (CHEMBL1808953) Show SMILES CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H30F2N4O5/c1-4-38-28(37)27(36)35(15-18-5-11-22(30)23(31)13-18)20-8-12-25-24(14-20)34(3)16-29(2,40-25)17-39-21-9-6-19(7-10-21)26(32)33/h5-14H,4,15-17H2,1-3H3,(H3,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349617 (CHEMBL1808957) Show SMILES CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2N(C)CC(C)(COc3ccc(cc3)C(N)=N)Oc2c1 Show InChI InChI=1S/C29H32F2N4O4/c1-4-37-27(36)16-35(15-19-5-11-23(30)24(31)13-19)21-8-12-25-26(14-21)39-29(2,17-34(25)3)18-38-22-9-6-20(7-10-22)28(32)33/h5-14H,4,15-18H2,1-3H3,(H3,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349618 (CHEMBL1808958) Show SMILES CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2N(C)CC(C)(COc3ccc(cc3)C(N)=N)Oc2c1 Show InChI InChI=1S/C29H32F2N4O4/c1-4-37-27(36)16-35(15-19-11-21(30)13-22(31)12-19)23-7-10-25-26(14-23)39-29(2,17-34(25)3)18-38-24-8-5-20(6-9-24)28(32)33/h5-14H,4,15-18H2,1-3H3,(H3,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349609 (CHEMBL1808949) Show SMILES CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H32F2N4O4/c1-4-37-27(36)16-35(15-19-5-11-23(30)24(31)13-19)21-8-12-26-25(14-21)34(3)17-29(2,39-26)18-38-22-9-6-20(7-10-22)28(32)33/h5-14H,4,15-18H2,1-3H3,(H3,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349608 (CHEMBL1808948) Show SMILES CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H33FN4O4/c1-4-36-27(35)17-34(16-20-5-9-22(30)10-6-20)23-11-14-26-25(15-23)33(3)18-29(2,38-26)19-37-24-12-7-21(8-13-24)28(31)32/h5-15H,4,16-19H2,1-3H3,(H3,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349607 (CHEMBL1808947) Show SMILES CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H33FN4O4/c1-4-36-27(35)17-34(16-20-6-5-7-22(30)14-20)23-10-13-26-25(15-23)33(3)18-29(2,38-26)19-37-24-11-8-21(9-12-24)28(31)32/h5-15H,4,16-19H2,1-3H3,(H3,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50349610 (CHEMBL1808950) Show SMILES CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2OC(C)(COc3ccc(cc3)C(N)=N)CN(C)c2c1 Show InChI InChI=1S/C29H32F2N4O4/c1-4-37-27(36)16-35(15-19-11-21(30)13-22(31)12-19)23-7-10-26-25(14-23)34(3)17-29(2,39-26)18-38-24-8-5-20(6-9-24)28(32)33/h5-14H,4,15-18H2,1-3H3,(H3,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of thrombin using S-2238 as substrate after 15 mins by spectrophotometric analysis				Bioorg Med Chem Lett 21: 4705-9 (2011) Article DOI: 10.1016/j.bmcl.2011.06.089 BindingDB Entry DOI: 10.7270/Q2445MTB
					More data for this Ligand-Target Pair