UCSF

ZINC58569260

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 24 No

Popular Name: 3-(benzenesulfonyl)-4-octoxy-2-oxido-1,2,5-oxadiazol-2-ium 3-(benzenesulfonyl)-4-octoxy-2-o…

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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) 5.12 6.91 -10.98 0 7 0 95 354.428 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4600 0.31 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8700 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 8700 0.30 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 4600 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Cobalamin (Cbl, vitamin B12) transport and metabolism
Synthesis of Leukotrienes (LT) and Eoxins (EX)

Rings

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

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