UCSF

ZINC64311355

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2011 42 No

Popular Name: (6Z,7aR)-5-[(2S)-2,3-dihydroxypropyl]-3-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxo-dodeca-1,4,6,8- (6Z,7aR)-5-[(2S)-2,3-dihydroxypr…

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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) 2.10 6.17 -120.36 2 10 -2 155 580.678 14 ↓
Mid Mid (pH 6-8) 2.10 8.42 -123.77 3 10 -1 156 581.686 14 ↓
Mid Mid (pH 6-8) 1.18 7.8 -85.05 3 10 -1 148 581.686 14 ↓

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 1540 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103205 Z103205 A431 1540 0.19 Functional ≤ 10μM

Rings

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

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