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BDBM13475 Isothiazolidinone (IZD) deriv. 4::N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-{4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide::N-[(1S)-1-(1H-benzoimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-7-methyl-10-oxa-7-azabicyclo[4.4.0]deca-2,4,11-triene-3-sulfonamide

SMILES: CN1CCOc2cc(ccc12)S(=O)(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1

InChI Key: InChIKey=QNAGNPUNGCBSIJ-PRRFRYGXNA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 13475   
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))
BDBM13475
PNG
(Isothiazolidinone (IZD) deriv. 4 | N-[(1S)-1-(1H-1...)
Show SMILES CN1CCOc2cc(ccc12)S(=O)(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1/C27H27N5O6S2/c1-32-12-13-38-24-15-19(10-11-23(24)32)39(34,35)30-22(27-28-20-4-2-3-5-21(20)29-27)14-17-6-8-18(9-7-17)25-16-26(33)31-40(25,36)37/h2-11,15,22,25,30H,12-14,16H2,1H3,(H,28,29)(H,31,33)/t22-,25-/s2
PDB
MMDB

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PC cid
PC sid
PDB
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 59n/an/an/an/a7.022



Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)

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