UCSF

ZINC03817763

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 Yes

Popular Name: ERB 041 ERB 041

Find On: PubMed — Wikipedia — Google

CAS Number: 524684-52-4

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) 3.62 0.73 -10.67 2 4 0 66 271.247 2 ↓
Ref Reference (pH 7) 3.16 2.74 -32.2 2 4 0 66 271.247 1 ↓
Hi High (pH 8-9.5) 3.62 1.49 -45.39 1 4 -1 69 270.239 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.03e-01 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 746 0.43 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 746 0.43 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 618 0.43 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 3.7 0.59 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 5 0.58 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 3.14 0.60 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 746 0.43 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 618 0.43 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1216 0.41 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 5 0.58 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 3.14 0.60 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 3.7 0.59 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.