UCSF

ZINC13673455

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

Popular Name: (1S)-3-ethyl-6-hydroxy-2-(4-hydroxyphenyl)-1H-indene-1-carboxylic (1S)-3-ethyl-6-hydroxy-2-(4-hydr…

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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) 2.43 5.16 -54.48 2 4 -1 81 295.314 3 ↓

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 158 0.43 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 158 0.43 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 52 0.46 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 158 0.43 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 52 0.46 Binding ≤ 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% )

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