UCSF

ZINC27867694

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 21st, 2009 21 Yes

Popular Name: 2-(4-fluorophenyl)-3,5,7-trihydroxy-chromen-4-one 2-(4-fluorophenyl)-3,5,7-trihydr…

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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) 2.82 1.96 -16.59 3 5 0 91 288.23 1 ↓
Hi High (pH 8-9.5) 2.82 2.85 -60.59 2 5 -1 94 287.222 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR3-2-E P-glycoprotein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 6800 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 6800 0.34 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% )