Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50044037   

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))	BDBM50003299 (CHEMBL469919) Show SMILES [Na+].[H][C@]12CCCC(C)(C)[C@]1([H])CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@]21[H])=C\OS([O-])(=O)=O |r| Show InChI InChI=1S/C24H36O5S.Na/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);/q;+1/p-1/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.96E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aoyama Gakuin University Curated by ChEMBL					Assay Description Inhibition of thrombin				J Nat Prod 61: 248-50 (1998) Article DOI: 10.1021/np970376z BindingDB Entry DOI: 10.7270/Q2P55Q04
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50003300 (CHEMBL444779) Show SMILES CN1C(N)Nc2c(C1=O)n(C)c[n+]2C.[H][C@]12CCCC(C)(C)[C@]1([H])CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@]21[H])=C\OS([O-])(=O)=O |r| Show InChI InChI=1S/C24H36O5S.C8H13N5O/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);4,8H,9H2,1-3H3/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aoyama Gakuin University Curated by ChEMBL					Assay Description Inhibition of thrombin				J Nat Prod 61: 248-50 (1998) Article DOI: 10.1021/np970376z BindingDB Entry DOI: 10.7270/Q2P55Q04
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50003297 (CHEMBL474265) Show SMILES [#6]\[#7+](-[#6])=[#6](\[#7])-[#7].[H][C@]12[#6]-[#6]-[#6]C([#6])([#6])[C@]1([H])[#6]-[#6][C@]1([#6])[#6@@H](-[#6]-[#6]-c3ccoc3)\[#6](-[#6]-[#6][C@]21[H])=[#6]\[#8]S([#8-])(=O)=O |r| Show InChI InChI=1S/C24H36O5S.C3H9N3/c1-23(2)12-4-5-19-21(23)10-13-24(3)20(8-6-17-11-14-28-15-17)18(7-9-22(19)24)16-29-30(25,26)27;1-6(2)3(4)5/h11,14-16,19-22H,4-10,12-13H2,1-3H3,(H,25,26,27);1-2H3,(H3,4,5)/b18-16+;/t19-,20-,21+,22+,24+;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.77E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aoyama Gakuin University Curated by ChEMBL					Assay Description Inhibition of thrombin				J Nat Prod 61: 248-50 (1998) Article DOI: 10.1021/np970376z BindingDB Entry DOI: 10.7270/Q2P55Q04
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50003298 (halisulphatesodium) Show SMILES [Na+].[H][C@@]12CCC[C@@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C\Cc3cc(O)ccc3O)[C@]1(C)CCCC2(C)C |r| Show InChI InChI=1S/C30H48O6S.Na/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);/q;+1/p-1/b21-13+;/t22-,24+,27-,28+,30+;/m1./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aoyama Gakuin University Curated by ChEMBL					Assay Description Inhibition of thrombin				J Nat Prod 61: 248-50 (1998) Article DOI: 10.1021/np970376z BindingDB Entry DOI: 10.7270/Q2P55Q04
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50003296 (CHEMBL507385 | halisulphate1-methylherbipoline) Show SMILES CN1C(N)Nc2c(C1=O)n(C)c[n+]2C.[H][C@@]12CCC[C@@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C\Cc3cc(O)ccc3O)[C@]1(C)CCCC2(C)C |r| Show InChI InChI=1S/C30H48O6S.C8H13N5O/c1-21(13-14-23-19-25(31)15-16-26(23)32)9-6-10-22(2)27(36-37(33,34)35)20-24-11-7-12-28-29(3,4)17-8-18-30(24,28)5;1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h13,15-16,19,22,24,27-28,31-32H,6-12,14,17-18,20H2,1-5H3,(H,33,34,35);4,8H,9H2,1-3H3/b21-13+;/t22-,24+,27-,28+,30+;/m1./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.36E+5	n/a	n/a	n/a	n/a	n/a	n/a
Aoyama Gakuin University Curated by ChEMBL					Assay Description Inhibition of thrombin				J Nat Prod 61: 248-50 (1998) Article DOI: 10.1021/np970376z BindingDB Entry DOI: 10.7270/Q2P55Q04
					More data for this Ligand-Target Pair