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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 = 'BDBM50229754'   
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))		BDBM50229754
PNG
(CHEMBL4075523)
Show SMILES CCCC[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)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C93H148N34O19S3/c1-4-5-21-58-76(133)113-62(26-15-37-110-93(104)105)80(137)122-68(83(140)116-61(25-14-36-109-92(102)103)79(136)120-66(88(145)146)44-54-45-111-57-22-10-9-19-55(54)57)47-148-40-31-73(130)125-49-124-50-126(51-125)74(131)32-41-149-48-69(84(141)115-59(23-12-34-107-90(98)99)77(134)117-63(81(138)112-58)28-29-71(95)128)123-86(143)70-27-16-38-127(70)87(144)65(42-52(2)3)119-78(135)60(24-13-35-108-91(100)101)114-82(139)64(43-53-17-7-6-8-18-53)118-85(142)67(46-147-39-30-72(124)129)121-75(132)56(94)20-11-33-106-89(96)97/h6-10,17-19,22,45,52,56,58-70,111H,4-5,11-16,20-21,23-44,46-51,94H2,1-3H3,(H2,95,128)(H,112,138)(H,113,133)(H,114,139)(H,115,141)(H,116,140)(H,117,134)(H,118,142)(H,119,135)(H,120,136)(H,121,132)(H,122,137)(H,123,143)(H,145,146)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
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Article
PubMed
 31n/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