UCSF

ZINC17740304

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2008 28 Yes

Popular Name: 1-[4-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxy-propoxy]phenyl]ethanone 1-[4-[(2S)-3-[4-(2,3-dimethylphe…

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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) 3.67 7.91 -10.67 1 5 0 53 382.504 7 ↓
Mid Mid (pH 6-8) 3.67 10.08 -49 2 5 1 54 383.512 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1349 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1349 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport

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

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