UCSF

ZINC66073664

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 37 Yes

Popular Name: 7-methyl-2-[4-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]phenyl]-1,3-benzoxazole-5-carbo 7-methyl-2-[4-[3-[4-[4-(trifluor…

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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) 6.97 14.76 -56.46 1 5 1 57 505.564 7 ↓
Hi High (pH 8-9.5) 6.97 12.56 -10.95 0 5 0 56 504.556 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 975 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 975 0.23 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 975 0.23 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.