UCSF

ZINC44005370

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 21st, 2010 22 No

Popular Name: [(E,2S,3S)-2-amino-3-hydroxy-pentadec-4-enyl] [(E,2S,3S)-2-amino-3-hydroxy-pen…

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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) 2.96 5.17 -115.56 4 6 -1 120 336.389 14 ↓
Hi High (pH 8-9.5) 2.96 4.82 -136.8 3 6 -2 119 335.381 14 ↓
Lo Low (pH 4.5-6) 2.96 4.01 -54.13 5 6 0 117 337.397 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other Other 15 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 15 0.50 Functional ≤ 10μM

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