UCSF

ZINC00602799

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 34 Yes

Popular Name: Pipendoxifene Pipendoxifene

Find On: PubMed — Wikipedia — Google

CAS Number: 198480-55-6

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) 5.88 -1.39 -40.59 3 5 1 59 457.594 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 14 0.32 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.36 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 14 0.32 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 40 0.30 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 14 0.32 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 40 0.30 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.5 0.36 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.5 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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