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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Androgen receptor' and Ligand = 'BDBM50435990'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen receptor


(Homo sapiens (Human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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Article
PubMed
n/an/a 1.11E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01164
BindingDB Entry DOI: 10.7270/Q2251P5V
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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Article
PubMed
n/an/an/an/a 405n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from androgen receptor in human PC3 cells


J Med Chem 58: 2077-87 (2015)


Article DOI: 10.1021/jm501239f
BindingDB Entry DOI: 10.7270/Q2MS3VFF
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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n/an/an/an/a 1.04E+4n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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Article
PubMed
n/an/an/an/a 845n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from androgen receptor in human LNCAP cells


J Med Chem 58: 2077-87 (2015)


Article DOI: 10.1021/jm501239f
BindingDB Entry DOI: 10.7270/Q2MS3VFF
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50435990
PNG
(GALETERONE | TOK-001 | US9611270, galaterone | VN/...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12 |r,c:21,t:7|
Show InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
PDB
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KEGG

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PC cid
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Article
PubMed
n/an/an/an/a 670n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]R1881 from AR in human LNCaP cells after 2 hrs by scintillation counting analysis


J Med Chem 56: 4880-98 (2013)


Article DOI: 10.1021/jm400048v
BindingDB Entry DOI: 10.7270/Q2445NWN
More data for this
Ligand-Target Pair