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BDBM50230023 CHEMBL4094726

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)CCNC(N)=N)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=LGQLNWQEQFHRAS-QAMFFSONSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50230023   
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))		BDBM50230023
PNG
(CHEMBL4094726)
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)CCNC(N)=N)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/C81H136N32O18S3/c1-44(2)35-53-69(123)99-50(17-10-28-96-79(88)89)67(121)108-57(72(126)103-52(76(130)131)18-11-29-97-80(90)91)39-133-33-24-62(116)111-41-110-42-112(43-111)63(117)25-34-134-40-58(71(125)101-48(15-8-26-94-77(84)85)65(119)102-51(68(122)104-53)20-21-60(83)114)109-74(128)59-19-12-31-113(59)75(129)55(36-45(3)4)106-66(120)49(16-9-27-95-78(86)87)100-70(124)54(37-46-13-6-5-7-14-46)105-73(127)56(38-132-32-23-61(110)115)107-64(118)47(82)22-30-98-81(92)93/h5-7,13-14,44-45,47-59H,8-12,15-43,82H2,1-4H3,(H2,83,114)(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)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
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PubMed
 14n/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