UCSF

ZINC03581478

Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 17 Yes

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) 3.84 -3.12 -7.56 2 2 0 40 242.299 1

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.04e-02 g/l DrugBank-experimental

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 50 0.60 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 50 0.60 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 114 0.57 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1400 0.48 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 114 0.57 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 10 0.66 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% )

No pre-computed analogs available. Try a structural similarity search.