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BDBM74477 1-chloranyl-8-ethanoyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid::8-Acetyl-1-chloro-2-(2-nitro-phenylsulfanyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid::8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid::8-acetyl-1-chloro-2-[(2-nitrophenyl)thio]-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid::MLS000553470::SMR000171666::cid_3116376

SMILES: CC(=O)c1ccc2NC(C3CC(Sc4ccccc4[N+]([O-])=O)C(Cl)C3c2c1)C(O)=O

InChI Key: InChIKey=HFXTYQITEZRVMW-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 74477   
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
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM74477
PNG
(1-chloranyl-8-ethanoyl-2-(2-nitrophenyl)sulfanyl-2...)
Show SMILES CC(=O)c1ccc2NC(C3CC(Sc4ccccc4[N+]([O-])=O)C(Cl)C3c2c1)C(O)=O
Show InChI InChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PCBioAssay
n/an/a 3.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, ...


PubChem Bioassay (2010)


Article DOI: 10.1038/nchembio.1629
BindingDB Entry DOI: 10.7270/Q24748BK
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM74477
PNG
(1-chloranyl-8-ethanoyl-2-(2-nitrophenyl)sulfanyl-2...)
Show SMILES CC(=O)c1ccc2NC(C3CC(Sc4ccccc4[N+]([O-])=O)C(Cl)C3c2c1)C(O)=O
Show InChI InChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.79E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RTC
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM74477
PNG
(1-chloranyl-8-ethanoyl-2-(2-nitrophenyl)sulfanyl-2...)
Show SMILES CC(=O)c1ccc2NC(C3CC(Sc4ccccc4[N+]([O-])=O)C(Cl)C3c2c1)C(O)=O
Show InChI InChI=1S/C21H19ClN2O5S/c1-10(25)11-6-7-14-12(8-11)18-13(20(23-14)21(26)27)9-17(19(18)22)30-16-5-3-2-4-15(16)24(28)29/h2-8,13,17-20,23H,9H2,1H3,(H,26,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.82E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VQ314Z
More data for this
Ligand-Target Pair