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BDBM13597 ({4-[(4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid::Aryldifluoromethyl-Phosphonic Acid Inhibitor 4::[[4-[(E,2R)-2-benzothiazol-2-yl-2-benzotriazol-1-yl-5-phenyl-pent-4-enyl]phenyl]-difluoro-methyl]phosphonic acid

SMILES: OP(O)(=O)C(F)(F)c1ccc(CC(C\C=C\c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc23)cc1

InChI Key: InChIKey=GBLDYRVJENYQNH-DHZHZOJONA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 13597   
Target
(Institution)
LigandTarget
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
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13597
PNG
(({4-[(4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-be...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(CC(C\C=C\c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc23)cc1
Show InChI InChI=1/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+
PDB
MMDB

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AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 23n/an/an/an/a6.322



Merck Research Laboratories



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)