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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 = 'BDBM50229758'   
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))		BDBM50229758
PNG
(CHEMBL4102962)
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](Cc3cccnc3)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/C92H147N35O19S3/c1-50(2)38-62-80(138)112-60(21-12-33-110-92(103)104)78(136)122-67(82(140)115-59(20-11-32-109-91(101)102)77(135)120-65(87(145)146)41-53-43-111-56-17-6-5-15-54(53)56)45-148-36-26-72(130)125-47-124-48-126(49-125)73(131)27-37-149-46-68(83(141)114-57(18-9-30-107-89(97)98)75(133)116-61(79(137)117-62)23-24-70(94)128)123-85(143)69-22-13-34-127(69)86(144)64(39-51(3)4)119-76(134)58(19-10-31-108-90(99)100)113-81(139)63(40-52-14-7-28-105-42-52)118-84(142)66(44-147-35-25-71(124)129)121-74(132)55(93)16-8-29-106-88(95)96/h5-7,14-15,17,28,42-43,50-51,55,57-69,111H,8-13,16,18-27,29-41,44-49,93H2,1-4H3,(H2,94,128)(H,112,138)(H,113,139)(H,114,141)(H,115,140)(H,116,133)(H,117,137)(H,118,142)(H,119,134)(H,120,135)(H,121,132)(H,122,136)(H,123,143)(H,145,146)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)/t55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
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Article
PubMed
 3n/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