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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 = 'BDBM50229756'   
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))		BDBM50229756
PNG
(CHEMBL4089409)
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](Cc3ccccc3C)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)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C94H150N34O19S3/c1-51(2)40-64-82(139)113-62(24-14-35-111-94(105)106)80(137)123-69(84(141)116-61(23-13-34-110-93(103)104)79(136)121-67(89(146)147)43-55-44-112-58-20-9-8-18-56(55)58)46-149-38-29-74(131)126-48-125-49-127(50-126)75(132)30-39-150-47-70(85(142)115-59(21-11-32-108-91(99)100)77(134)117-63(81(138)118-64)26-27-72(96)129)124-87(144)71-25-15-36-128(71)88(145)66(41-52(3)4)120-78(135)60(22-12-33-109-92(101)102)114-83(140)65(42-54-17-7-6-16-53(54)5)119-86(143)68(45-148-37-28-73(125)130)122-76(133)57(95)19-10-31-107-90(97)98/h6-9,16-18,20,44,51-52,57,59-71,112H,10-15,19,21-43,45-50,95H2,1-5H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,138)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
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Article
PubMed
 40n/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