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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 = 'BDBM50229744'   
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))		BDBM50229744
PNG
(CHEMBL4104497)
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](Cc3csc4ccccc34)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/C95H148N34O19S4/c1-51(2)39-64-83(140)114-62(22-13-34-112-95(106)107)81(138)124-69(85(142)117-61(21-12-33-111-94(104)105)80(137)122-67(90(147)148)41-53-43-113-58-18-7-5-15-55(53)58)46-150-37-28-75(132)127-48-126-49-128(50-127)76(133)29-38-151-47-70(86(143)116-59(19-10-31-109-92(100)101)78(135)118-63(82(139)119-64)25-26-73(97)130)125-88(145)71-23-14-35-129(71)89(146)66(40-52(3)4)121-79(136)60(20-11-32-110-93(102)103)115-84(141)65(42-54-44-152-72-24-8-6-16-56(54)72)120-87(144)68(45-149-36-27-74(126)131)123-77(134)57(96)17-9-30-108-91(98)99/h5-8,15-16,18,24,43-44,51-52,57,59-71,113H,9-14,17,19-23,25-42,45-50,96H2,1-4H3,(H2,97,130)(H,114,140)(H,115,141)(H,116,143)(H,117,142)(H,118,135)(H,119,139)(H,120,144)(H,121,136)(H,122,137)(H,123,134)(H,124,138)(H,125,145)(H,147,148)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
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Similars
Article
PubMed
 6.80n/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