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BDBM50446247 CHEMBL3109191::US9732037, Compound 11

SMILES: Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=KUDSSHPWPXPCSX-VQIMIIECSA-N

Data: 6 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50446247   
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))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
PDB
MMDB

KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
199n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex mea...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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Article
US Patent
199n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
US Patent
9.30E+3n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
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PC sid
UniChem

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Article
PubMed
9.30E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex ...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
PDB
MMDB

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Article
US Patent
1.36E+4n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...


US Patent US9732037 (2017)


Article DOI: 10.1021/jm060967z
BindingDB Entry DOI: 10.7270/Q26W9D6H
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50446247
PNG
(CHEMBL3109191 | US9732037, Compound 11)
Show SMILES Cc1cc(N)nc(COCCOC[C@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C21H31N5O3/c1-14-5-17(25-20(22)7-14)12-28-4-3-27-11-16-9-19(10-24-16)29-13-18-6-15(2)8-21(23)26-18/h5-8,16,19,24H,3-4,9-13H2,1-2H3,(H2,22,25)(H2,23,26)/t16-,19-/m1/s1
PDB
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Reactome pathway
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GoogleScholar
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PC sid
UniChem

Similars

Article
PubMed
1.36E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...


ACS Med Chem Lett 5: 56-60 (2014)


Article DOI: 10.1021/ml400381s
BindingDB Entry DOI: 10.7270/Q2GT5PMG
More data for this
Ligand-Target Pair