UCSF

ZINC14611643

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 12th, 2008 15 Yes

Popular Name: (3E,5R)-3-hexa-2,4-diynylidene-4,6-dioxaspiro[4.4]nona-1,7-diene (3E,5R)-3-hexa-2,4-diynylidene-4…

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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) 3.40 7.89 -8.48 0 2 0 18 198.221 0 ↓

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 6100 0.49 Functional ≤ 10μM
Z81072-8-O Jurkat (Acute Leukemic T-cells) (cluster #8 Of 10), Other Other 8400 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 6100 0.49 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 4700 0.50 Functional ≤ 10μM

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

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