UCSF

ZINC58519893

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 29 No

Popular Name: (2S,3S)-N-[[4-(5-heptyl-1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-3-hydroxy-pyrrolidine-2-carboxami (2S,3S)-N-[[4-(5-heptyl-1-methyl…

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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) 2.95 6.88 -43.76 4 7 1 97 400.547 10 ↓
Hi High (pH 8-9.5) 2.95 5.68 -14.66 3 7 0 92 399.539 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SPHK1-1-E Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 610 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SPHK1_HUMAN Q9NYA1 Sphingosine Kinase 1, Human 610 0.30 Binding ≤ 1μM
SPHK1_HUMAN Q9NYA1 Sphingosine Kinase 1, Human 610 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Association of TriC/CCT with target proteins during biosynthesis
Sphingolipid de novo biosynthesis
VEGFR2 mediated cell proliferation

Rings

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

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