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BDBM50117562 (3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1H-cyclopenta[c]quinolin-4-ylamine::8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1H-cyclopenta[c]quinolin-4-ylamine::CHEMBL314186

SMILES: NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12

InChI Key: InChIKey=KIZRQQSPWFKPQM-JGVFFNPUSA-N

Data: 6 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 6 hits for monomerid = 50117562   
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
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50117562
PNG
((3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1...)
Show SMILES NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
Show InChI InChI=1S/C12H12ClFN2/c13-6-4-9-7-2-1-3-8(7)12(15)16-11(9)10(14)5-6/h4-5,7-8H,1-3H2,(H2,15,16)/t7-,8+/m0/s1
PDB
MMDB

NCI pathway
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro inhibition of inducible nitric oxide synthase.


Bioorg Med Chem Lett 12: 2561-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00481-x
BindingDB Entry DOI: 10.7270/Q2VD6XS8
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50117562
PNG
((3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1...)
Show SMILES NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
Show InChI InChI=1S/C12H12ClFN2/c13-6-4-9-7-2-1-3-8(7)12(15)16-11(9)10(14)5-6/h4-5,7-8H,1-3H2,(H2,15,16)/t7-,8+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
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GoogleScholar
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PC sid
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Article
PubMed
n/an/a 730n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
Concentration required to inhibit neuronal nitric oxide synthase


Bioorg Med Chem Lett 12: 2561-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00481-x
BindingDB Entry DOI: 10.7270/Q2VD6XS8
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50117562
PNG
((3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1...)
Show SMILES NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
Show InChI InChI=1S/C12H12ClFN2/c13-6-4-9-7-2-1-3-8(7)12(15)16-11(9)10(14)5-6/h4-5,7-8H,1-3H2,(H2,15,16)/t7-,8+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10E+3n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
Inhibition of human inducible nitric oxide synthase


Bioorg Med Chem Lett 14: 743-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.022
BindingDB Entry DOI: 10.7270/Q2GB23F7
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50117562
PNG
((3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1...)
Show SMILES NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
Show InChI InChI=1S/C12H12ClFN2/c13-6-4-9-7-2-1-3-8(7)12(15)16-11(9)10(14)5-6/h4-5,7-8H,1-3H2,(H2,15,16)/t7-,8+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 290n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
Inhibition of human neuronal nitric oxide synthase


Bioorg Med Chem Lett 14: 743-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.022
BindingDB Entry DOI: 10.7270/Q2GB23F7
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50117562
PNG
((3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1...)
Show SMILES NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
Show InChI InChI=1S/C12H12ClFN2/c13-6-4-9-7-2-1-3-8(7)12(15)16-11(9)10(14)5-6/h4-5,7-8H,1-3H2,(H2,15,16)/t7-,8+/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
Inhibition of human endothelial nitric oxide synthase


Bioorg Med Chem Lett 14: 743-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.022
BindingDB Entry DOI: 10.7270/Q2GB23F7
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50117562
PNG
((3aR,9bS)-8-Chloro-6-fluoro-2,3,3a,9b-tetrahydro-1...)
Show SMILES NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
Show InChI InChI=1S/C12H12ClFN2/c13-6-4-9-7-2-1-3-8(7)12(15)16-11(9)10(14)5-6/h4-5,7-8H,1-3H2,(H2,15,16)/t7-,8+/m0/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20E+4n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro inhibition of endothelial nitric oxide synthase.


Bioorg Med Chem Lett 12: 2561-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00481-x
BindingDB Entry DOI: 10.7270/Q2VD6XS8
More data for this
Ligand-Target Pair