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BDBM29233 CHEMBL508014::aminopyridine-pyrrolidine, 5

SMILES: NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1

InChI Key: InChIKey=BETYXZSFUFTOLC-UMFDPSGLNA-N

Data: 10 KI

PDB links: 2 PDB IDs match this monomer. 2 PDB IDs contain inhibitors having a similarity of 90% to 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 10 hits for monomerid = 29233   
Target
(Institution)
LigandTarget
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


(Mus musculus (mouse))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
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PubMed
388n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS


J Med Chem 53: 7804-24 (2010)

More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
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388n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin capture assay


J Med Chem 52: 779-97 (2009)

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


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
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388n/an/an/an/an/an/an/an/a



Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University , 2145 Sheridan Road,

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture as...


J Med Chem 59: 4913-25 (2016)

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


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
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PubMed
388 -8.89n/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 (crystal)
Nitric Oxide Synthase, brain Mutant (D597N/M336V)


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
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PubMed
3.67E+4 -6.15n/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 (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
PDB
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PubMed
5.84E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay


J Med Chem 52: 779-97 (2009)

More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
PDB
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KEGG

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Article
PubMed
5.84E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS


J Med Chem 53: 7804-24 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
PDB
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PubMed
4.17E+5 -4.69n/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
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
PDB
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SMPDB pathway
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Article
PubMed
4.35E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS


J Med Chem 53: 7804-24 (2010)

More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM29233
PNG
(CHEMBL508014 | aminopyridine-pyrrolidine, 5)
Show SMILES NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1 |r|
Show InChI InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
4.35E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay


J Med Chem 52: 779-97 (2009)

More data for this
Ligand-Target Pair