UCSF

ZINC49067051

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 36 Yes

Popular Name: [4-[2-(1-piperidyl)ethoxy]phenyl]BLAHdiol [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) 5.09 9.29 -44.41 3 6 1 73 486.588 5 ↓
Hi High (pH 8-9.5) 5.09 7.09 -11.99 2 6 0 71 485.58 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 3 0.33 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 13 0.31 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.30 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.29 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.31 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 13 0.31 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 31 0.29 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 13 0.31 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 31 0.29 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 19 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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