UCSF

ZINC66073663

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 47 No

Popular Name: 4-(5-cyano-7-isopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-isopropoxy-phenyl)-2-pyridyl]-4-pip 4-(5-cyano-7-isopropyl-1,3-benzo…

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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) 7.99 16.28 -17.44 1 8 0 104 631.752 9 ↓
Mid Mid (pH 6-8) 7.99 16.59 -42.61 2 8 1 106 632.76 9 ↓

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 13 0.23 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 56 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 13 0.23 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 56 0.22 Binding ≤ 1μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 13 0.23 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 56 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
HDL-mediated lipid transport
LDL-mediated lipid transport
Voltage gated Potassium channels

Rings

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

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