UCSF

ZINC08437621

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2006 23 No

Popular Name: N,N-Dimethylsphingosine N,N-Dimethylsphingosine

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CAS Number: 119567-63-4

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 -0.39 -33.45 3 3 1 44 328.561 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
SPHK1-2-E Sphingosine Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CETP_HUMAN P11597 Cholesteryl Ester Transfer Protein, Human 6300 0.32 Binding ≤ 10μM
SPHK1_HUMAN Q9NYA1 Sphingosine Kinase 1, Human 2170 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Association of TriC/CCT with target proteins during biosynthesis
HDL-mediated lipid transport
LDL-mediated lipid transport
Sphingolipid de novo biosynthesis
VEGFR2 mediated cell proliferation

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