UCSF

ZINC05925926

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2006 20 Yes

Popular Name: 2,3-Bis(p-hydroxyphenyl)valeronitrile; LS-161194; SC-3402; Valeronitrile, 2,3-bis(p-hydroxyphenyl)- 2,3-Bis(p-hydroxyphenyl)valeroni…

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Other Names:

MFCD01675401

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) 4.15 0.11 -11.24 2 3 0 64 267.328 4 ↓

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 0 0.00 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.15 0.69 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.70 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.15 0.69 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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