UCSF

ZINC04172149

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2005 26 Yes

Popular Name: G-1 G-1

Find On: PubMed — Wikipedia — Google

CAS Numbers: 881639-98-1 , 925420-28-6

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) 4.68 9.39 -10.07 1 4 0 48 412.283 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 0 0.00 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.43 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.47 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 1 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 0.3 0.51 Binding ≤ 1μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 11 0.43 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 0.3 0.51 Binding ≤ 10μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 11 0.43 Binding ≤ 10μM
GPER_HUMAN Q99527 G-protein Coupled Estrogen Receptor 1, Human 2 0.47 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.6 0.47 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 0.7 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )