UCSF

ZINC13583597

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 17 Yes

Popular Name: DNC005213 DNC005213

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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) 2.67 -0.43 -9.37 2 4 0 66 227.219 1 ↓
Hi High (pH 8-9.5) 2.67 0.33 -44.08 1 4 -1 69 226.211 1 ↓

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 1335 0.48 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 821 0.50 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 902 0.50 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 50 0.60 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 20 0.63 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 9.5 0.66 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 1335 0.48 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 821 0.50 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 902 0.50 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 9.5 0.66 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 50 0.60 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 20 0.63 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% )