UCSF

ZINC53313390

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 31 Yes

Popular Name: 2-[4-(3-fluorophenyl)piperazin-1-yl]-N-[(4-phenyl-2-propyl-oxazol-5-yl)methyl]ethanamine 2-[4-(3-fluorophenyl)piperazin-1…

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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) 4.75 8.83 -49.12 2 5 1 49 423.556 9 ↓
Hi High (pH 8-9.5) 4.75 7.44 -8.97 1 5 0 45 422.548 9 ↓
Lo Low (pH 4.5-6) 4.75 11.02 -136.57 3 5 2 50 424.564 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3350 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 3350 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions

Rings

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

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