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BDBM50229735 CHEMBL4102477

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)CCCCCN)C(=O)N[C@@H](Cc3ccccc3)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)=O

InChI Key: InChIKey=XMNQDGAGOFHONI-PBOXVFBZSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229735   
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))		BDBM50229735
PNG
(CHEMBL4102477)
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)CCCCCN)C(=O)N[C@@H](Cc3ccccc3)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)=O |r|
Show InChI InChI=1S/C83H140N30O18S3/c1-47(2)38-56-72(123)99-53(21-13-32-97-82(91)92)70(121)108-60(75(126)103-55(79(130)131)22-14-33-98-83(93)94)42-133-36-27-65(116)111-44-110-45-112(46-111)66(117)28-37-134-43-61(74(125)101-51(19-11-30-95-80(87)88)68(119)102-54(71(122)104-56)24-25-63(86)114)109-77(128)62-23-15-34-113(62)78(129)58(39-48(3)4)106-69(120)52(20-12-31-96-81(89)90)100-73(124)57(40-49-16-7-5-8-17-49)105-76(127)59(41-132-35-26-64(110)115)107-67(118)50(85)18-9-6-10-29-84/h5,7-8,16-17,47-48,50-62H,6,9-15,18-46,84-85H2,1-4H3,(H2,86,114)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,126)(H,104,122)(H,105,127)(H,106,120)(H,107,118)(H,108,121)(H,109,128)(H,130,131)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1
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PubMed
 6.5n/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