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BDBM50229876 CHEMBL4085699

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)N3CCC[C@H]3C(=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

InChI Key: InChIKey=OGUSYWYQOPUEMU-INLGIXMQSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229876   
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))		BDBM50229876
PNG
(CHEMBL4085699)
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)N3CCC[C@H]3C(=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/C89H146N34O19S3/c1-48(2)38-59-77(134)108-56(19-10-31-105-88(98)99)75(132)116-62(78(135)110-55(18-9-30-104-87(96)97)74(131)115-61(84(141)142)40-50-41-107-53-16-6-5-14-51(50)53)42-143-35-25-68(125)119-45-120-47-121(46-119)70(127)27-37-145-44-64(118-71(128)52(90)15-7-28-102-85(92)93)83(140)123-34-13-21-65(123)80(137)112-57(20-11-32-106-89(100)101)73(130)114-60(39-49(3)4)82(139)122-33-12-22-66(122)81(138)117-63(43-144-36-26-69(120)126)79(136)109-54(17-8-29-103-86(94)95)72(129)111-58(76(133)113-59)23-24-67(91)124/h5-6,14,16,41,48-49,52,54-66,107H,7-13,15,17-40,42-47,90H2,1-4H3,(H2,91,124)(H,108,134)(H,109,136)(H,110,135)(H,111,129)(H,112,137)(H,113,133)(H,114,130)(H,115,131)(H,116,132)(H,117,138)(H,118,128)(H,141,142)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
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PubMed
 37n/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