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BDBM50438641 CHEMBL2414435

SMILES: Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1

InChI Key: InChIKey=DDZKIKXHCIUETL-UHFFFAOYSA-N

Data: 3 KI  1 Kd

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 4 hits for monomerid = 50438641   
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, endothelial


(Bos taurus (bovine))
BDBM50438641
PNG
(CHEMBL2414435)
Show SMILES Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
Show InChI InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
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Article
PubMed
1.04E+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 using L-arginine as substrate assessed as formation of nitric oxide measured up t...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
Nitric oxide synthase (bsNOS)


(Bacillus subtilis (Firmicutes))
BDBM50438641
PNG
(CHEMBL2414435)
Show SMILES Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
Show InChI InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
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Article
PubMed
n/an/an/a 6.10E+4n/an/an/an/an/a



University of California, Irvine



Assay Description
In short, the difference between the imidazole-bound low-spin peak at 430 nm and the inhibitorbound high-spin peak at 395 nm was measured as a functi...


Biochemistry 54: 4075-82 (2015)


Article DOI: 10.1021/acs.biochem.5b00431
BindingDB Entry DOI: 10.7270/Q2Q23Z0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50438641
PNG
(CHEMBL2414435)
Show SMILES Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
Show InChI InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
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Article
PubMed
5.89E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide mea...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50438641
PNG
(CHEMBL2414435)
Show SMILES Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
Show InChI InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

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PDB
Article
PubMed
40n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...


Bioorg Med Chem 21: 5323-31 (2013)


Article DOI: 10.1016/j.bmc.2013.06.014
BindingDB Entry DOI: 10.7270/Q2PZ5B7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)