UCSF

ZINC29038798

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 19 No

Popular Name: (4S,5S)-4-hydroxy-5-[(1S)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-2-(hydroxymethyl)cyclohex-2-en-1-one (4S,5S)-4-hydroxy-5-[(1S)-1-hydr…

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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) 1.42 0.52 -12.16 3 4 0 78 268.353 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 7600 0.38 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 9000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 7600 0.38 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 9000 0.37 Functional ≤ 10μM

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