UCSF

ZINC66074309

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 24 No

Popular Name: 2-fluoroethoxy(methyl)BLAHdiol 2-fluoroethoxy(methyl)BLAHdiol

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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) 3.20 6.13 -47.61 3 4 1 54 330.379 3 ↓
Hi High (pH 8-9.5) 3.20 3.78 -11.65 2 4 0 53 329.371 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3700 0.32 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 620 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2 0.51 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 3700 0.32 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events

Rings

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

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