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PDB code 3NNY

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nitric-oxide synthase, brain

  (422/422 = 100%)
(Rattus norvegicus (rat))
BDBM50328815
PNG
(6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
Show InChI InChI=1/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/s2
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UniProtKB/SwissProt

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DrugBank
GoogleScholar
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
50n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain

  (409/422 = 97%)
(Homo sapiens (Human))
BDBM50328815
PNG
(6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)ethoxy)py...)
Show SMILES Nc1cccc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)n1
Show InChI InChI=1/C20H27FN4O/c21-17-4-1-3-15(11-17)7-8-23-9-10-26-19-14-24-13-16(19)12-18-5-2-6-20(22)25-18/h1-6,11,16,19,23-24H,7-10,12-14H2,(H2,22,25)/t16-,19+/s2
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KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

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



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem Lett 20: 6258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.096
BindingDB Entry DOI: 10.7270/Q28P60R4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output