BindingDB logo
myBDB logout

BDBM50277998 CHEMBL4174786

SMILES: COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1

InChI Key: InChIKey=IMCLZLUHJZCWCW-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches 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 7 hits for monomerid = 50277998   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]-9-cis-RA as a radioligand in baculovirus expressed receptor


Eur J Med Chem 139: 936-946 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.046
BindingDB Entry DOI: 10.7270/Q2Q52S4X
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) using S-tetralol as substrate in presence of NADP+ by fluorimtery


Eur J Med Chem 139: 936-946 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.046
BindingDB Entry DOI: 10.7270/Q2Q52S4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3.56E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Thromboxane (TXA2) receptor antagonist activity using human platelet


Eur J Med Chem 139: 936-946 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.046
BindingDB Entry DOI: 10.7270/Q2Q52S4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto-reductase family 1 member C3


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome c oxidase subunit 2


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea


Eur J Med Chem 139: 936-946 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.046
BindingDB Entry DOI: 10.7270/Q2Q52S4X
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 7.32E+4n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...


Eur J Med Chem 150: 930-945 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.040
BindingDB Entry DOI: 10.7270/Q2S46VMT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50277998
PNG
(CHEMBL4174786)
Show SMILES COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 7.32E+4n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluorimtery


Eur J Med Chem 139: 936-946 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.046
BindingDB Entry DOI: 10.7270/Q2Q52S4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)