UCSF

ZINC04428526

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2005 21 No

Popular Name: ANDROSTENEDIONE ANDROSTENEDIONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 137071-32-0 , 25975-59-1 , 571-36-8 , 63-05-8 , [63-05-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.29 -10.68 0 2 0 34 286.415 0 ↓
Ref Reference (pH 7) 3.06 9.39 -9.03 0 2 0 34 286.415 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 171 TCI
ALOGPS_SOLUBILITY 2.70e-02 g/l DrugBank-experimental
UniProt Database Links 3BHD_COMTE; 3BHS1_HUMAN; 3O1D_MYCS2; 5BPOR_DIGLA; AK1C3_HUMAN; AK1C3_PONAB; AK1CL_MOUSE; AK1D1_HUMAN; AK1D1_MOUSE; AK1D1_RABIT; AK1D1_RAT; CP17A_BISBI; CP17A_BOVIN; CP17A_CAPHI; CP17A_CAVPO; CP17A_CHICK; CP17A_FELCA; CP17A_HORSE; CP17A_HUMAN; CP17A_ICTPU ChEBI
Purity 97% APIChem
Patent Database Links EP1623712; US2005143366; US2007184429; US2008014642 ChEBI
Reactome Database Links REACT_10013; REACT_10056; REACT_9948; REACT_9954 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 758 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.47 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 64 0.48 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 20 0.51 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 489 0.42 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 83.9 0.47 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 20 0.51 Binding ≤ 10μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 489 0.42 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 2700 0.37 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 83.9 0.47 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 64 0.48 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.33 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis
Nuclear Receptor transcription pathway
Synthesis of very long-chain fatty acyl-CoAs

Analogs ( Draw Identity 99% 90% 80% 70% )