UCSF

ZINC00009308

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 18 Yes

Popular Name: DNC005228 DNC005228

Find On: PubMed — Wikipedia — Google

CAS Number: 440122-66-7

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) 3.40 -5.28 -8.54 2 4 0 66 306.115 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 132 0.54 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 132 0.54 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 155 0.53 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 132 0.54 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 1.7 0.68 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.4 0.69 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 1.2 0.69 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 132 0.54 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 132 0.54 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 155 0.53 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.4 0.69 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 1.2 0.69 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 1.7 0.68 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% )

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