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BDBM50444437 CHEMBL3092130

SMILES: Nc1c(nn(-c2nc(cs2)C(O)=O)c1-c1ccccc1)-c1ccccc1

InChI Key: InChIKey=YIJWSWGNFRVEHD-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 50444437   
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
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50444437
PNG
(CHEMBL3092130)
Show SMILES Nc1c(nn(-c2nc(cs2)C(O)=O)c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,20H2,(H,24,25)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of TP receptor (unknown origin)


Bioorg Med Chem Lett 23: 6569-76 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.065
BindingDB Entry DOI: 10.7270/Q2BR8TMB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50444437
PNG
(CHEMBL3092130)
Show SMILES Nc1c(nn(-c2nc(cs2)C(O)=O)c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,20H2,(H,24,25)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 6569-76 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.065
BindingDB Entry DOI: 10.7270/Q2BR8TMB
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50444437
PNG
(CHEMBL3092130)
Show SMILES Nc1c(nn(-c2nc(cs2)C(O)=O)c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,20H2,(H,24,25)
PDB
MMDB

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B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 6569-76 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.065
BindingDB Entry DOI: 10.7270/Q2BR8TMB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50444437
PNG
(CHEMBL3092130)
Show SMILES Nc1c(nn(-c2nc(cs2)C(O)=O)c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,20H2,(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.62E+3n/an/an/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 6569-76 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.065
BindingDB Entry DOI: 10.7270/Q2BR8TMB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50444437
PNG
(CHEMBL3092130)
Show SMILES Nc1c(nn(-c2nc(cs2)C(O)=O)c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14N4O2S/c20-15-16(12-7-3-1-4-8-12)22-23(17(15)13-9-5-2-6-10-13)19-21-14(11-26-19)18(24)25/h1-11H,20H2,(H,24,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.14E+3n/an/an/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 23: 6569-76 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.065
BindingDB Entry DOI: 10.7270/Q2BR8TMB
More data for this
Ligand-Target Pair