UCSF

ZINC05834731

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 26 Yes

Popular Name: LS-187485 LS-187485

Find On: PubMed — Wikipedia — Google

CAS Number: 158080-71-8

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) 2.96 -3.06 -47.75 4 5 1 83 358.458 11 ↓

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 3021 0.30 Binding ≤ 10μM
Z80066-1-O CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other Other 3020 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 3021 0.30 Binding ≤ 10μM
Z80066 Z80066 CCRF-CEM/VCR-1000 3020 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport

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