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BDBM50441014 CHEMBL2430147::US9732037, Compound 17

SMILES: Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=BXQXCGJXAWOXHN-MRXNPFEDSA-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 = 50441014   
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))
BDBM50441014
PNG
(CHEMBL2430147 | US9732037, Compound 17)
Show SMILES Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)9-24-11-16(3-4-19)25-10-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m1/s1
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DrugBank
GoogleScholar
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PC sid
UniChem

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Article
PubMed
881n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay


Bioorg Med Chem Lett 23: 5674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.034
BindingDB Entry DOI: 10.7270/Q2MC91G3
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50441014
PNG
(CHEMBL2430147 | US9732037, Compound 17)
Show SMILES Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)9-24-11-16(3-4-19)25-10-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m1/s1
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Article
US Patent
881n/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


(Homo sapiens (Human))
BDBM50441014
PNG
(CHEMBL2430147 | US9732037, Compound 17)
Show SMILES Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)9-24-11-16(3-4-19)25-10-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m1/s1
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Article
US Patent
3.14E+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))
BDBM50441014
PNG
(CHEMBL2430147 | US9732037, Compound 17)
Show SMILES Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)9-24-11-16(3-4-19)25-10-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m1/s1
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3.14E+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 using L-arginine as substrate up to 180 seconds by hemoglobin capture assay


Bioorg Med Chem Lett 23: 5674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.034
BindingDB Entry DOI: 10.7270/Q2MC91G3
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50441014
PNG
(CHEMBL2430147 | US9732037, Compound 17)
Show SMILES Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)9-24-11-16(3-4-19)25-10-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m1/s1
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
US Patent
6.70E+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, endothelial


(Bos taurus (bovine))
BDBM50441014
PNG
(CHEMBL2430147 | US9732037, Compound 17)
Show SMILES Cc1cc(N)nc(COC[C@@H](CCN)OCc2cc(C)cc(N)n2)c1
Show InChI InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)9-24-11-16(3-4-19)25-10-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.70E+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 up to 180 seconds by hemoglobin capture assay


Bioorg Med Chem Lett 23: 5674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.034
BindingDB Entry DOI: 10.7270/Q2MC91G3
More data for this
Ligand-Target Pair