UCSF

ZINC02059633

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 29 Yes

Popular Name: (2S)-2-(4-methoxyphenyl)-3-[4-[(1S)-1-methylpropyl]phenyl]-1,2-dihydroquinazolin-4-one (2S)-2-(4-methoxyphenyl)-3-[4-[(…

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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) 6.23 1.37 -12.38 1 4 0 41 386.495 5 ↓

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 760 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 760 0.30 Binding ≤ 1μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 760 0.30 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.