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BDBM45317 3,3,3-trifluoro-2-(2-furoylamino)-2-[(4-methylthiazol-2-yl)amino]propionic acid methyl ester::3,3,3-trifluoro-2-[[2-furanyl(oxo)methyl]amino]-2-[(4-methyl-2-thiazolyl)amino]propanoic acid methyl ester::MLS000078132::SMR000041214::cid_660460::methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate::methyl 3,3,3-tris(fluoranyl)-2-(furan-2-ylcarbonylamino)-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate

SMILES: COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F

InChI Key: InChIKey=IGCFWHRVLUAMOM-UHFFFAOYSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 45317   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Factor XIIa


(Homo sapiens (Human))
BDBM45317
PNG
(3,3,3-trifluoro-2-(2-furoylamino)-2-[(4-methylthia...)
Show SMILES COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F
Show InChI InChI=1S/C13H12F3N3O4S/c1-7-6-24-11(17-7)19-12(10(21)22-2,13(14,15)16)18-9(20)8-4-3-5-23-8/h3-6H,1-2H3,(H,17,19)(H,18,20)
PDB

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair