Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM50229736'   

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
Coagulation factor XII (Homo sapiens (Human))	BDBM50229736 (CHEMBL4074219) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C83H140N32O18S3/c1-46(2)37-55-71(125)101-52(20-12-31-99-82(92)93)69(123)110-59(74(128)105-54(78(132)133)21-13-32-100-83(94)95)41-135-35-26-64(118)113-43-112-44-114(45-113)65(119)27-36-136-42-60(73(127)103-50(18-10-29-97-80(88)89)67(121)104-53(70(124)106-55)23-24-62(85)116)111-76(130)61-22-14-33-115(61)77(131)57(38-47(3)4)108-68(122)51(19-11-30-98-81(90)91)102-72(126)56(39-48-15-6-5-7-16-48)107-75(129)58(40-134-34-25-63(112)117)109-66(120)49(84)17-8-9-28-96-79(86)87/h5-7,15-16,46-47,49-61H,8-14,17-45,84H2,1-4H3,(H2,85,116)(H,101,125)(H,102,126)(H,103,127)(H,104,121)(H,105,128)(H,106,124)(H,107,129)(H,108,122)(H,109,120)(H,110,123)(H,111,130)(H,132,133)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ecole Polytechnique F�d�rale de Lausanne (EPFL) Curated by ChEMBL					Assay Description Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur...				J Med Chem 60: 1151-1158 (2017) Article DOI: 10.1021/acs.jmedchem.6b01548 BindingDB Entry DOI: 10.7270/Q26D5W8V
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