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PDB code 4CFT

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 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, endothelial

  (413/443 = 93%)
(Homo sapiens (Human))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem

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PDB
Article
PubMed
9.49E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length eNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arg...


J Med Chem 60: 3958-3978 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00259
BindingDB Entry DOI: 10.7270/Q2RV0R5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial

  (413/443 = 93%)
(Homo sapiens (Human))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
9.49E+3n/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 , Evanston, Illinois 6

Curated by ChEMBL


Assay Description
Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay


J Med Chem 60: 7146-7165 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00835
BindingDB Entry DOI: 10.7270/Q2639S64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial

  (442/443 > 99%)
(Bos taurus (bovine))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

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PDB
Article
PubMed
1.12E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant bovine eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay


J Med Chem 58: 8694-712 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01330
BindingDB Entry DOI: 10.7270/Q2R214C3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial

  (442/443 > 99%)
(Bos taurus (bovine))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
1.12E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture ass...


J Med Chem 57: 1513-30 (2014)


Article DOI: 10.1021/jm401838x
BindingDB Entry DOI: 10.7270/Q2MP54SZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial

  (442/443 > 99%)
(Bos taurus (bovine))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
US Patent
1.12E+4n/an/an/an/an/an/a7.4n/a



Northwestern University

US Patent


Assay Description
To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES b...


US Patent US9212144 (2015)


BindingDB Entry DOI: 10.7270/Q2K0732P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial

  (442/443 > 99%)
(Bos taurus (bovine))
BDBM50449046
PNG
(CHEMBL3126215 | US9212144, 7 (Ex. 13))
Show SMILES Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Show InChI InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
1.12E+4n/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 , Evanston, Illinois 6

Curated by ChEMBL


Assay Description
Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay


J Med Chem 60: 7146-7165 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00835
BindingDB Entry DOI: 10.7270/Q2639S64
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