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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM50229734'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))		BDBM50229734
PNG
(CHEMBL4064568)
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)CCCCN)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/C82H138N30O18S3/c1-46(2)37-55-71(122)98-52(20-12-31-96-81(90)91)69(120)107-59(74(125)102-54(78(129)130)21-13-32-97-82(92)93)41-132-35-26-64(115)110-43-109-44-111(45-110)65(116)27-36-133-42-60(73(124)100-50(18-10-29-94-79(86)87)67(118)101-53(70(121)103-55)23-24-62(85)113)108-76(127)61-22-14-33-112(61)77(128)57(38-47(3)4)105-68(119)51(19-11-30-95-80(88)89)99-72(123)56(39-48-15-6-5-7-16-48)104-75(126)58(40-131-34-25-63(109)114)106-66(117)49(84)17-8-9-28-83/h5-7,15-16,46-47,49-61H,8-14,17-45,83-84H2,1-4H3,(H2,85,113)(H,98,122)(H,99,123)(H,100,124)(H,101,118)(H,102,125)(H,103,121)(H,104,126)(H,105,119)(H,106,117)(H,107,120)(H,108,127)(H,129,130)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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Similars
Article
PubMed
 9n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair