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BDBM50382412 CHEMBL2022570

SMILES: Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1

InChI Key: InChIKey=RTGBSTJGKOHKPO-UHFFFAOYSA-N

Data: 8 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50382412   
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
Hydroxyacid oxidase 2


(Rattus norvegicus)
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 300n/an/an/an/an/an/a



Advinus Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2


Bioorg Med Chem Lett 22: 4341-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.020
More data for this
Ligand-Target Pair
Hydroxyacid oxidase 2


(Rattus norvegicus)
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair
Hydroxyacid oxidase 1


(Rattus norvegicus)
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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UniProtKB/TrEMBL

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n/an/a 4.57E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao1 expressed in Escherichia coli BL21/DE3 using glcolic acid as substrate measured every 10 secs by spectrophotometry


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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PC sid
UniChem
Article
n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
More data for this
Ligand-Target Pair