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BDBM50229996 CHEMBL4066341

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)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)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

InChI Key: InChIKey=GJOSHSLLEIZUNN-DTWYIHJYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229996   
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))		BDBM50229996
PNG
(CHEMBL4066341)
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)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)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C93H148N34O19S3/c1-51(2)40-63-81(138)112-61(24-14-35-110-93(104)105)79(136)122-68(83(140)115-60(23-13-34-109-92(102)103)78(135)120-66(88(145)146)43-54-44-111-57-20-9-8-18-55(54)57)46-148-38-29-73(130)125-48-124-49-126(50-125)74(131)30-39-149-47-69(84(141)114-58(21-11-32-107-90(98)99)76(133)116-62(80(137)117-63)26-27-71(95)128)123-86(143)70-25-15-36-127(70)87(144)65(41-52(3)4)119-77(134)59(22-12-33-108-91(100)101)113-82(139)64(42-53-16-6-5-7-17-53)118-85(142)67(45-147-37-28-72(124)129)121-75(132)56(94)19-10-31-106-89(96)97/h5-9,16-18,20,44,51-52,56,58-70,111H,10-15,19,21-43,45-50,94H2,1-4H3,(H2,95,128)(H,112,138)(H,113,139)(H,114,141)(H,115,140)(H,116,133)(H,117,137)(H,118,142)(H,119,134)(H,120,135)(H,121,132)(H,122,136)(H,123,143)(H,145,146)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
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PubMed
 10n/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