UCSF

ZINC49048438

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 35 Yes

Popular Name: [4-[2-(1-piperidyl)ethoxy]phenyl]BLAHol [4-[2-(1-piperidyl)ethoxy]phenyl…

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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) 5.59 12.28 -39.95 2 5 1 52 470.589 5 ↓
Hi High (pH 8-9.5) 5.59 10.08 -11.45 1 5 0 51 469.581 5 ↓

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 100 0.28 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 259 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.28 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 200 0.27 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.28 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 200 0.27 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 10 0.32 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% )