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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 = 'BDBM50229737'   
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))		BDBM50229737
PNG
(CHEMBL4065597)
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)Cc3ccc(NC(N)=N)cc3)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/C86H138N32O18S3/c1-47(2)37-58-74(128)104-55(17-10-31-101-84(93)94)72(126)113-62(77(131)108-57(81(135)136)18-11-32-102-85(95)96)42-138-35-27-67(121)116-44-115-45-117(46-116)68(122)28-36-139-43-63(76(130)106-53(15-8-29-99-82(89)90)70(124)107-56(73(127)109-58)24-25-65(88)119)114-79(133)64-19-12-33-118(64)80(134)60(38-48(3)4)111-71(125)54(16-9-30-100-83(91)92)105-75(129)59(40-49-13-6-5-7-14-49)110-78(132)61(41-137-34-26-66(115)120)112-69(123)52(87)39-50-20-22-51(23-21-50)103-86(97)98/h5-7,13-14,20-23,47-48,52-64H,8-12,15-19,24-46,87H2,1-4H3,(H2,88,119)(H,104,128)(H,105,129)(H,106,130)(H,107,124)(H,108,131)(H,109,127)(H,110,132)(H,111,125)(H,112,123)(H,113,126)(H,114,133)(H,135,136)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1
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Article
PubMed
 15n/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