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BDBM50229874 CHEMBL4074453

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](Cc3c[nH]c4ccccc34)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=BQEVRYNIFLJBDO-RGSFIUJSSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229874   
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))		BDBM50229874
PNG
(CHEMBL4074453)
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](Cc3c[nH]c4ccccc34)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/C95H149N35O19S3/c1-51(2)39-65-83(141)115-63(23-13-34-112-95(106)107)81(139)125-70(85(143)118-62(22-12-33-111-94(104)105)80(138)123-68(90(148)149)42-54-44-114-59-19-8-6-16-56(54)59)46-151-37-28-75(133)128-48-127-49-129(50-128)76(134)29-38-152-47-71(86(144)117-60(20-10-31-109-92(100)101)78(136)119-64(82(140)120-65)25-26-73(97)131)126-88(146)72-24-14-35-130(72)89(147)67(40-52(3)4)122-79(137)61(21-11-32-110-93(102)103)116-84(142)66(41-53-43-113-58-18-7-5-15-55(53)58)121-87(145)69(45-150-36-27-74(127)132)124-77(135)57(96)17-9-30-108-91(98)99/h5-8,15-16,18-19,43-44,51-52,57,60-72,113-114H,9-14,17,20-42,45-50,96H2,1-4H3,(H2,97,131)(H,115,141)(H,116,142)(H,117,144)(H,118,143)(H,119,136)(H,120,140)(H,121,145)(H,122,137)(H,123,138)(H,124,135)(H,125,139)(H,126,146)(H,148,149)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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Similars
PubMed
 12n/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