UCSF

ZINC28564598

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 22 Yes

Popular Name: DNC005989 DNC005989

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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) 5.08 8.79 -10.14 2 2 0 36 285.346 2 ↓

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 24 0.48 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.47 Functional ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 24 0.48 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.12 0.57 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 24 0.48 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.12 0.57 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 38.5 0.47 Functional ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 1.09 0.57 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% )