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BDBM50242297 CHEMBL4088914

SMILES: CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F

InChI Key: InChIKey=LJQBTMVNFWIQQC-RYUDHWBXSA-N

Data: 4 IC50  2 EC50

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 6 hits for monomerid = 50242297   
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
Progesterone receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
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PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at PR (unknown origin) by luciferase reporter gene assay


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
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n/an/an/an/a 4.70n/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PR (unknown origin)


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GR (unknown origin)


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50242297
PNG
(CHEMBL4088914)
Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1
PDB
MMDB

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



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MR (unknown origin)


Bioorg Med Chem 25: 3330-3349 (2017)


Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW
More data for this
Ligand-Target Pair