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BDBM130383 4methyl6{[(3R,4R)4{[5(4methylpyridin2 yl)pentyl]oxy}pyrrolidin3yl]methyl}pyridin2amine ((3R,4R)-3)

SMILES: Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=ZWYPXJQSZOXLSP-NQIIRXRSSA-N

Data: 4 Kd

PDB links: 5 PDB IDs match 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 4 hits for monomerid = 130383   
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, brain


(Rattus norvegicus (rat))
BDBM130383
PNG
(4methyl6{[(3R,4R)4{[5(4methylpyridin2 yl)pentyl]ox...)
Show SMILES Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 198n/an/an/a7.525



University of California at Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase mutant (nNOS M336V/D597N)


(Rattus norvegicus (rats))
BDBM130383
PNG
(4methyl6{[(3R,4R)4{[5(4methylpyridin2 yl)pentyl]ox...)
Show SMILES Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 393n/an/an/a7.525



University of California at Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase mutant (eNOS L111A)


(Bos taurus (bovine))
BDBM130383
PNG
(4methyl6{[(3R,4R)4{[5(4methylpyridin2 yl)pentyl]ox...)
Show SMILES Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 7.27E+3n/an/an/a7.525



University of California at Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM130383
PNG
(4methyl6{[(3R,4R)4{[5(4methylpyridin2 yl)pentyl]ox...)
Show SMILES Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 5.58E+4n/an/an/a7.525



University of California at Irvine



Assay Description
The buffer contained 50 mM HEPES (pH 7.5), 10% glycerol, and 100 mM NaCl, containing 1 mM imidazole. The spectral shift was monitored for a few minut...


Biochemistry 53: 5272-9 (2014)


Article DOI: 10.1021/bi500561h
BindingDB Entry DOI: 10.7270/Q2N01573
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)