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BDBM91713 Androst-4-en-3,17-dione, 2::Androst-4-ene-3,17-dione (3)::Androstenedione

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

InChI Key: InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N

Data: 1 KI  12 IC50  1 Kd

PDB links: 19 PDB IDs match 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 14 hits for monomerid = 91713   
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
Organic anion-transporting polypeptide 1D1 (Oatp1d1)


(Danio rerio (Zebrafish))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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Article
PubMed
3.78E+3n/an/an/an/an/an/an/an/a



Rudjer Boskovic Institute



Assay Description
In the inhibition experiments, the cells were preincubated for 20 s with test compounds, followed by a 5-min incubation with [3H]E3S (5 nM) or 30-min...


J Biol Chem 288: 33894-911 (2013)

More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 4.30E+5n/an/an/an/a7.037



University of Karachi



Assay Description
β-Glucuronidase inhibitory activity was evaluated by a biochemical assay, based on the measurement of the absorbance of p-nitrophenol at 405 nm,...


J Enzyme Inhib Med Chem 27: 348-55 (2012)

More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



CHUL Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate


Citation and Details
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



CHUL Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of human tSteroid 5-alpha-reductase type I in transfected 293 cells using [3H]- delta4-Androstenedione as substrate.


Citation and Details
More data for this
Ligand-Target Pair
Testosterone 17-beta-dehydrogenase 3


(Rattus norvegicus)
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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PubMed
n/an/a 169n/an/an/an/an/an/a



CHU de Qu£bec-Research Center (CHUL)

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs


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


(Rattus norvegicus (Rat))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


Citation and Details
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity transfected in human embryonic kidney (HEK)-293 cells experiment 2


Citation and Details
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 758n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity transfected in human embryonic kidney (HEK)-293 cells experiment 1


Citation and Details
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 489n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity transfected in human embryonic kidney (HEK)-293 cells experiment 3


Citation and Details
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 758n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)

More data for this
Ligand-Target Pair
Testis-specific androgen-binding protein


(Homo sapiens)
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/an/a 35n/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin


J Med Chem 51: 2047-56 (2008)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



University of Jordan



Assay Description
AChE and BChE inhibiting activities were measured in vitro by a modified spectrophotometric method previously developed by Ellman et. al.


J Enzyme Inhib Med Chem 24: 553-8 (2009)

More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM91713
PNG
(Androst-4-en-3,17-dione, 2 | Androst-4-ene-3,17-di...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
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n/an/a 758n/an/an/an/an/an/a



Laval University Medical Center (CHUL) and Laval University

Curated by ChEMBL


Assay Description
Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells


Citation and Details
More data for this
Ligand-Target Pair