UCSF

ZINC64549134

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 25 Yes

Popular Name: phenyl phenyl

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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) 4.32 8.92 -42.95 2 5 1 56 338.431 5 ↓
Hi High (pH 8-9.5) 4.32 6.91 -9.65 1 5 0 54 337.423 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 37 0.42 Binding ≤ 10μM
ACHP-2-E Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 501 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 501.187234 0.35 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 37.1535229 0.42 Binding ≤ 1μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 501.187234 0.35 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 37.1535229 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors

Rings

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

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