UCSF

ZINC40845165

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 19 No

Popular Name: 2-CHLORO-3'-FLUORO-3,4'-DIHYDROXY-[1,1-BIPHENYL]-4-CARBOXALDEHYDE OXIME 2-CHLORO-3'-FLUORO-3,4'-DIHYDROX…

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CAS Number: 1111084-78-6

Other Names:

MFCD16618387

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) 4.34 1.07 -12.17 3 4 0 73 281.67 2 ↓
Hi High (pH 8-9.5) 4.34 1.84 -46.05 2 4 -1 76 280.662 2 ↓
Hi High (pH 8-9.5) 4.34 2.61 -97.69 1 4 -2 79 279.654 2 ↓
Hi High (pH 8-9.5) 4.34 1.84 -49.97 2 4 -1 76 280.662 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 7 0.60 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.57 Functional ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 7.1 0.60 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 7.1 0.60 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 19 0.57 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 4.8 0.61 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% )

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