UCSF

ZINC58564001

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 33 No

Popular Name: (6S,9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxo-dodeca-1,4,6,8-tetraenyl]- (6S,9aR)-6-(hydroxymethyl)-3-[(1…

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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) 1.99 10.99 -65.49 1 7 -1 113 451.495 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103205-2-O A431 (cluster #2 Of 4), Other Other 5530 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 5530 0.22 Functional ≤ 10μM

Rings

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

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