UCSF

ZINC12353762

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2008 21 Yes

Popular Name: LY500307 LY500307

Find On: PubMed — Wikipedia — Google

CAS Numbers: 533884-09-2 , [533884-09-2]

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) 3.66 -2.67 -6.72 2 3 0 50 282.339 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.62e-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 3 0.57 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.51 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2.29 0.58 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.17 0.65 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2.29 0.58 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.17 0.65 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 19.4 0.51 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.66 0.61 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% )