UCSF

ZINC43706449

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 17th, 2010 23 No

Popular Name: 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))-; C20H41NO2; LS-172527; N,N-DMS; N,N-dimethylsphingosine 4-Octadecene-1,3-diol, 2-(dimeth…

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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) 6.30 10.79 -30.67 3 3 1 45 328.561 16 ↓
Hi High (pH 8-9.5) 6.30 8.34 -4.05 2 3 0 44 327.553 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CETP-2-E Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.32 Binding ≤ 10μM
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2300 0.34 Binding ≤ 10μM
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 6300 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
HDL-mediated lipid transport
LDL-mediated lipid transport
Uptake and function of anthrax toxins

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