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BDBM50229990 CHEMBL4101795

SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC1=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(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Key: InChIKey=ANWFMSNEFQHMHF-NYZNZKEXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229990   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))		BDBM50229990
PNG
(CHEMBL4101795)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC1=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(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C82H137N29O18S3/c1-7-47(6)65(84)76(126)107-59-41-132-35-27-64(115)110-43-108-42-109(44-110)63(114)26-34-131-40-58(106-75(125)60-22-15-32-111(60)77(127)56(37-46(4)5)104-67(117)50(19-12-29-94-80(87)88)98-71(121)55(103-74(59)124)38-48-16-9-8-10-17-48)72(122)99-49(18-11-28-93-79(85)86)66(116)100-52(23-24-61(83)112)69(119)102-54(36-45(2)3)70(120)97-51(20-13-30-95-81(89)90)68(118)105-57(39-130-33-25-62(108)113)73(123)101-53(78(128)129)21-14-31-96-82(91)92/h8-10,16-17,45-47,49-60,65H,7,11-15,18-44,84H2,1-6H3,(H2,83,112)(H,97,120)(H,98,121)(H,99,122)(H,100,116)(H,101,123)(H,102,119)(H,103,124)(H,104,117)(H,105,118)(H,106,125)(H,107,126)(H,128,129)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
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PubMed
 83n/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)


BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair