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BDBM50229976 CHEMBL4098557

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](C)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)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N

InChI Key: InChIKey=IAHJTJAHNSHYFK-IOBGLNQYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229976   
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))		BDBM50229976
PNG
(CHEMBL4098557)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](C)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)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r|
Show InChI InChI=1S/C91H146N34O19S3/c1-49(2)38-62-80(137)110-51(5)73(130)120-66-43-145-35-27-70(127)123-46-124(71(128)28-36-146-44-67(121-74(131)55(92)19-11-30-104-87(94)95)85(142)118-64(40-52-16-7-6-8-17-52)82(139)112-58(76(133)116-62)22-13-32-106-89(98)99)48-125(47-123)72(129)29-37-147-45-68(84(141)114-59(23-14-33-107-90(100)101)77(134)119-65(86(143)144)41-53-42-109-56-20-10-9-18-54(53)56)122-78(135)60(24-15-34-108-91(102)103)111-81(138)63(39-50(3)4)117-79(136)61(25-26-69(93)126)115-75(132)57(113-83(66)140)21-12-31-105-88(96)97/h6-10,16-18,20,42,49-51,55,57-68,109H,11-15,19,21-41,43-48,92H2,1-5H3,(H2,93,126)(H,110,137)(H,111,138)(H,112,139)(H,113,140)(H,114,141)(H,115,132)(H,116,133)(H,117,136)(H,118,142)(H,119,134)(H,120,130)(H,121,131)(H,122,135)(H,143,144)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t51-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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PubMed
 20n/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