UCSF

ZINC03816519

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 17 Yes

Popular Name: DNC004992 DNC004992

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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) 3.20 2.87 -8.27 2 3 0 54 226.231 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.12e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 176 0.56 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 6 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 176 0.56 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 6 0.68 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 176 0.56 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 6 0.68 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% )