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BDBM50407398 ABIRATERONE ACETATE::CB7630::Zytiga

SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CC=C2C1

InChI Key: InChIKey=UVIQSJCZCSLXRZ-UBUQANBQSA-N

Data: 2 IC50  1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50407398   
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
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50407398
PNG
(ABIRATERONE ACETATE | CB7630 | Zytiga)
Show SMILES CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CC=C2C1
Show InChI InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50407398
PNG
(ABIRATERONE ACETATE | CB7630 | Zytiga)
Show SMILES CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CC=C2C1
Show InChI InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.


J Med Chem 38: 2463-71 (1995)


Article DOI: 10.1021/jm00013a022
BindingDB Entry DOI: 10.7270/Q20K27KR
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50407398
PNG
(ABIRATERONE ACETATE | CB7630 | Zytiga)
Show SMILES CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CC=C2C1
Show InChI InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
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n/an/an/an/a 1.71E+4n/an/an/an/a



Drexel University College of Medicine

Curated by ChEMBL


Assay Description
Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporte...


Bioorg Med Chem Lett 27: 2216-2220 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.030
BindingDB Entry DOI: 10.7270/Q2P84F1X
More data for this
Ligand-Target Pair