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BDBM50427863 CHEMBL2326360

SMILES: Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1

InChI Key: InChIKey=JCCJTHWRJDOXTL-UHFFFAOYSA-N

Data: 6 KI

PDB links: 2 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 6 hits for monomerid = 50427863   
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))
BDBM50427863
PNG
(CHEMBL2326360)
Show SMILES Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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Article
PubMed
53n/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


J Med Chem 56: 3024-32 (2013)


Article DOI: 10.1021/jm4000984
BindingDB Entry DOI: 10.7270/Q23T9JJ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50427863
PNG
(CHEMBL2326360)
Show SMILES Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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PubMed
53n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of rat nNOS


J Med Chem 58: 994-1004 (2015)


Article DOI: 10.1021/jm501723p
BindingDB Entry DOI: 10.7270/Q2833TP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50427863
PNG
(CHEMBL2326360)
Show SMILES Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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6.31E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse iNOS


J Med Chem 58: 994-1004 (2015)


Article DOI: 10.1021/jm501723p
BindingDB Entry DOI: 10.7270/Q2833TP5
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50427863
PNG
(CHEMBL2326360)
Show SMILES Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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Article
PubMed
6.31E+3n/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


J Med Chem 56: 3024-32 (2013)


Article DOI: 10.1021/jm4000984
BindingDB Entry DOI: 10.7270/Q23T9JJ1
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50427863
PNG
(CHEMBL2326360)
Show SMILES Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
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KEGG

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Article
PubMed
1.17E+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


J Med Chem 56: 3024-32 (2013)


Article DOI: 10.1021/jm4000984
BindingDB Entry DOI: 10.7270/Q23T9JJ1
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM50427863
PNG
(CHEMBL2326360)
Show SMILES Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
Show InChI InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
1.17E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of bovine eNOS


J Med Chem 58: 994-1004 (2015)


Article DOI: 10.1021/jm501723p
BindingDB Entry DOI: 10.7270/Q2833TP5
More data for this
Ligand-Target Pair