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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 = 'BDBM50230018'   
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))		BDBM50230018
PNG
(CHEMBL4084044)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r|
Show InChI InChI=1S/C94H150N34O19S3/c1-52(2)41-64-87(145)128-37-16-26-70(128)86(144)124-69-48-150-40-31-74(132)127-50-125(72(130)29-38-148-46-67(122-75(133)56(95)20-11-32-107-89(97)98)85(143)118-63(42-53-17-7-6-8-18-53)81(139)113-59(77(135)119-64)23-13-34-109-91(101)102)49-126(51-127)73(131)30-39-149-47-68(83(141)116-60(24-14-35-110-92(103)104)78(136)120-65(88(146)147)43-54-45-112-57-21-10-9-19-55(54)57)123-79(137)61(25-15-36-111-93(105)106)114-82(140)66(44-94(3,4)5)121-80(138)62(27-28-71(96)129)117-76(134)58(115-84(69)142)22-12-33-108-90(99)100/h6-10,17-19,21,45,52,56,58-70,112H,11-16,20,22-44,46-51,95H2,1-5H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,143)(H,119,135)(H,120,136)(H,121,138)(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)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
PDB

UniProtKB/SwissProt

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 18n/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