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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Nitric-oxide synthase, brain' and Ligand = 'BDBM21960'   
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


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
120n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)


J Med Chem 46: 1661-9 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
120n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat nNOS.


J Med Chem 44: 2667-70 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
150 -39.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


Nat Struct Mol Biol 11: 54-9 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
150 -39.6n/an/an/an/an/a7.530



University of California at Irvine



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 52: 2060-6 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
170 -39.3n/an/an/an/an/a7.530



Northwestern University



Assay Description
Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...


J Med Chem 50: 2089-99 (2007)

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