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BDBM50204244 CHEMBL3907304

SMILES: [H][C@]12CC[C@]([H])(C1O)[C@]1(C)[C@@]2([H])CN(c2ccc(C#N)c(c2)C(F)(F)F)S1(=O)=O

InChI Key: InChIKey=QBJDBCSFNWDVJY-FOTCXAAMSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50204244   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM50204244
PNG
(CHEMBL3907304)
Show SMILES C[C@@]12[C@@H]3CC[C@@H](C3O)[C@@H]1CN(c1ccc(C#N)c(c1)C(F)(F)F)S2(=O)=O
Show InChI InChI=1S/C17H17F3N2O3S/c1-16-12-5-4-11(15(12)23)14(16)8-22(26(16,24)25)10-3-2-9(7-21)13(6-10)17(18,19)20/h2-3,6,11-12,14-15,23H,4-5,8H2,1H3/t11-,12-,14+,15?,16-/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
48n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from androgen receptor in human MDA-MB-453 cells


Bioorg Med Chem Lett 26: 5707-5711 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.059
BindingDB Entry DOI: 10.7270/Q2PK0J43
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50204244
PNG
(CHEMBL3907304)
Show SMILES C[C@@]12[C@@H]3CC[C@@H](C3O)[C@@H]1CN(c1ccc(C#N)c(c1)C(F)(F)F)S2(=O)=O
Show InChI InChI=1S/C17H17F3N2O3S/c1-16-12-5-4-11(15(12)23)14(16)8-22(26(16,24)25)10-3-2-9(7-21)13(6-10)17(18,19)20/h2-3,6,11-12,14-15,23H,4-5,8H2,1H3/t11-,12-,14+,15?,16-/m1/s1
PDB
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B.MOAD
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antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
106n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from androgen receptor in human MDA-MB-453 cells


Bioorg Med Chem Lett 26: 5707-5711 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.059
BindingDB Entry DOI: 10.7270/Q2PK0J43
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50204244
PNG
(CHEMBL3907304)
Show SMILES C[C@@]12[C@@H]3CC[C@@H](C3O)[C@@H]1CN(c1ccc(C#N)c(c1)C(F)(F)F)S2(=O)=O
Show InChI InChI=1S/C17H17F3N2O3S/c1-16-12-5-4-11(15(12)23)14(16)8-22(26(16,24)25)10-3-2-9(7-21)13(6-10)17(18,19)20/h2-3,6,11-12,14-15,23H,4-5,8H2,1H3/t11-,12-,14+,15?,16-/m1/s1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 444n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of testosterone-induced transactivation


Bioorg Med Chem Lett 26: 5707-5711 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.059
BindingDB Entry DOI: 10.7270/Q2PK0J43
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50204244
PNG
(CHEMBL3907304)
Show SMILES C[C@@]12[C@@H]3CC[C@@H](C3O)[C@@H]1CN(c1ccc(C#N)c(c1)C(F)(F)F)S2(=O)=O
Show InChI InChI=1S/C17H17F3N2O3S/c1-16-12-5-4-11(15(12)23)14(16)8-22(26(16,24)25)10-3-2-9(7-21)13(6-10)17(18,19)20/h2-3,6,11-12,14-15,23H,4-5,8H2,1H3/t11-,12-,14+,15?,16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 327n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of testosterone-induced transactivation


Bioorg Med Chem Lett 26: 5707-5711 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.059
BindingDB Entry DOI: 10.7270/Q2PK0J43
More data for this
Ligand-Target Pair