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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 = 'BDBM50229995'   
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))		BDBM50229995
PNG
(CHEMBL4069735)
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)N[C@@H](CC(O)=O)C(=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/C92H146N34O21S3/c1-49(2)37-61-80(139)111-59(23-14-33-109-92(103)104)78(137)122-67(84(143)114-58(22-13-32-108-91(101)102)77(136)120-65(87(146)147)40-52-42-110-55-19-9-8-17-53(52)55)44-149-35-27-71(129)125-46-124-47-126(48-125)72(130)28-36-150-45-68(85(144)113-56(20-11-30-106-89(97)98)75(134)115-60(79(138)117-61)24-25-69(94)127)123-83(142)64(41-73(131)132)119-81(140)62(38-50(3)4)116-76(135)57(21-12-31-107-90(99)100)112-82(141)63(39-51-15-6-5-7-16-51)118-86(145)66(43-148-34-26-70(124)128)121-74(133)54(93)18-10-29-105-88(95)96/h5-9,15-17,19,42,49-50,54,56-68,110H,10-14,18,20-41,43-48,93H2,1-4H3,(H2,94,127)(H,111,139)(H,112,141)(H,113,144)(H,114,143)(H,115,134)(H,116,135)(H,117,138)(H,118,145)(H,119,140)(H,120,136)(H,121,133)(H,122,137)(H,123,142)(H,131,132)(H,146,147)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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Article
PubMed
 120n/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