UCSF

ZINC05276265

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 28th, 2006 28 No

Popular Name: Medroxyprogesterone 17-acetate Medroxyprogesterone 17-acetate

Find On: PubMed — Wikipedia — Google

CAS Number: 71-58-9

Download: MOL2 SDF SMILES Flexibase

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) 4.04 3.87 -14.13 0 4 0 60 386.532 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_MOUSE P19091 Androgen Receptor, Mouse 6.1 0.41 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.40 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.12 0.50 Binding ≤ 1μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 6.1 0.41 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10 0.40 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.12 0.50 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.1 0.50 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 0.1 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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