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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

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 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/IC50
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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PC cid
PC sid
UniChem

Similars

PubMed
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)

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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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)

More data for this
Ligand-Target Pair