UCSF

ZINC03936191

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 33 No

Popular Name: Asoprisnil Asoprisnil

Find On: PubMed — Wikipedia — Google

CAS Number: 199396-76-4

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) 5.54 0.4 -14.47 1 5 0 68 449.591 5 ↓

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 0.35 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 85 0.30 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.25 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 6.1 0.35 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 85 0.30 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 6.1 0.35 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1900 0.24 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 85 0.30 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1600 0.25 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.2 0.41 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% )