Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50035006   

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))	BDBM50450929 (CHEMBL2029143 | CHEMBL3142450) Show SMILES CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](OCCOCCOCCOCCNC(=O)c6ccc(NC(=O)CSC[C@H](NS(=O)(=O)c7ccc8ccccc8c7)C(=O)NC(Cc7ccc(cc7)C(N)=N)C(=O)N7CCCC=C7)cc6)[C@H](OS(O)(=O)=O)[C@H]5OS(O)(=O)=O)[C@H](OC)[C@H]4OS(O)(=O)=O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)[C@H](OC)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O |r,c:107| Show InChI InChI=1S/C78H107N7O70S13/c1-129-54-56(61(72(90)91)147-78(64(54)152-165(117,118)119)143-53-49(35-138-160(102,103)104)141-76(67(155-168(126,127)128)60(53)150-163(111,112)113)145-57-55(130-2)63(151-164(114,115)116)77(146-62(57)73(92)93)142-52-48(34-137-159(99,100)101)139-74(131-3)65(153-166(120,121)122)59(52)149-162(108,109)110)144-75-66(154-167(123,124)125)58(148-161(105,106)107)51(47(140-75)33-136-158(96,97)98)135-30-29-134-28-27-133-26-25-132-24-21-81-69(87)41-15-18-43(19-16-41)82-50(86)37-156-36-46(84-157(94,95)44-20-17-39-9-5-6-10-42(39)32-44)70(88)83-45(71(89)85-22-7-4-8-23-85)31-38-11-13-40(14-12-38)68(79)80/h5-7,9-20,22,32,45-49,51-67,74-78,84H,4,8,21,23-31,33-37H2,1-3H3,(H3,79,80)(H,81,87)(H,82,86)(H,83,88)(H,90,91)(H,92,93)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)(H,126,127,128)/t45?,46?,47-,48-,49-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,74+,75-,76-,77-,78-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Chemistry Curated by ChEMBL					Assay Description In vitro anti-thrombin activity was determined				Bioorg Med Chem Lett 9: 2013-8 (1999) BindingDB Entry DOI: 10.7270/Q26H4HXG
					More data for this Ligand-Target Pair
Antithrombin-III (Homo sapiens (Human))	BDBM50037996 (1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...) Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Chemistry Curated by ChEMBL					Assay Description Antithrombin III (ATIII)-mediated anti-Xa activity was determined				Bioorg Med Chem Lett 9: 2013-8 (1999) BindingDB Entry DOI: 10.7270/Q26H4HXG
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50037996 (1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...) Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	n/a	750	n/a	n/a	n/a	n/a
Institute of Chemistry Curated by ChEMBL					Assay Description Effective concentration against thrombin was determined				Bioorg Med Chem Lett 9: 2013-8 (1999) BindingDB Entry DOI: 10.7270/Q26H4HXG
					More data for this Ligand-Target Pair				3D Structure (crystal)