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BDBM50206076 CHEMBL234498::N-{2-[1-(4-methoxy-benzyl)-piperidin-4-ylamino]-benzothiazol-6-yl}-thiophene-2-carboxamidine

SMILES: COc1ccc(CN2CCC(CC2)Nc2nc3ccc(cc3s2)N=C(N)c2cccs2)cc1

InChI Key: InChIKey=JKCMRFBLPLIHBN-UHFFFAOYSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50206076   
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


(Homo sapiens (Human))
BDBM50206076
PNG
(CHEMBL234498 | N-{2-[1-(4-methoxy-benzyl)-piperidi...)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc3ccc(cc3s2)N=C(N)c2cccs2)cc1
Show InChI InChI=1S/C25H27N5OS2/c1-31-20-7-4-17(5-8-20)16-30-12-10-18(11-13-30)28-25-29-21-9-6-19(15-23(21)33-25)27-24(26)22-3-2-14-32-22/h2-9,14-15,18H,10-13,16H2,1H3,(H2,26,27)(H,28,29)
PDB

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human endothelial NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50206076
PNG
(CHEMBL234498 | N-{2-[1-(4-methoxy-benzyl)-piperidi...)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc3ccc(cc3s2)N=C(N)c2cccs2)cc1
Show InChI InChI=1S/C25H27N5OS2/c1-31-20-7-4-17(5-8-20)16-30-12-10-18(11-13-30)28-25-29-21-9-6-19(15-23(21)33-25)27-24(26)22-3-2-14-32-22/h2-9,14-15,18H,10-13,16H2,1H3,(H2,26,27)(H,28,29)
PDB
MMDB

NCI pathway
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KEGG

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 9.00E+3n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human inducible NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50206076
PNG
(CHEMBL234498 | N-{2-[1-(4-methoxy-benzyl)-piperidi...)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc3ccc(cc3s2)N=C(N)c2cccs2)cc1
Show InChI InChI=1S/C25H27N5OS2/c1-31-20-7-4-17(5-8-20)16-30-12-10-18(11-13-30)28-25-29-21-9-6-19(15-23(21)33-25)27-24(26)22-3-2-14-32-22/h2-9,14-15,18H,10-13,16H2,1H3,(H2,26,27)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



NeurAxon Inc.

Curated by ChEMBL


Assay Description
Inhibition of human neuronal NOS activity


Bioorg Med Chem Lett 17: 2540-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.011
BindingDB Entry DOI: 10.7270/Q2WM1F6B
More data for this
Ligand-Target Pair