UCSF

ZINC56851042

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 36 No

Popular Name: (2R)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]- (2R)-3-[(3S)-8-(3,5-difluorophen…

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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) 6.72 10.22 -8.57 1 4 0 42 519.388 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-1-E Cholesteryl Ester Transfer Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 193 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 193 0.26 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 193 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
HDL-mediated lipid transport
LDL-mediated lipid transport

Rings

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

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