Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM50229989'   

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))	BDBM50229989 (CHEMBL4084518) 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)CCCNC(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/C82H138N32O18S3/c1-45(2)36-54-70(124)100-51(19-11-30-98-81(91)92)68(122)109-58(73(127)104-53(77(131)132)20-12-31-99-82(93)94)40-134-34-25-63(117)112-42-111-43-113(44-112)64(118)26-35-135-41-59(72(126)102-49(17-9-28-96-79(87)88)66(120)103-52(69(123)105-54)22-23-61(84)115)110-75(129)60-21-13-32-114(60)76(130)56(37-46(3)4)107-67(121)50(18-10-29-97-80(89)90)101-71(125)55(38-47-14-6-5-7-15-47)106-74(128)57(39-133-33-24-62(111)116)108-65(119)48(83)16-8-27-95-78(85)86/h5-7,14-15,45-46,48-60H,8-13,16-44,83H2,1-4H3,(H2,84,115)(H,100,124)(H,101,125)(H,102,126)(H,103,120)(H,104,127)(H,105,123)(H,106,128)(H,107,121)(H,108,119)(H,109,122)(H,110,129)(H,131,132)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents	Article PubMed	34	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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