UCSF

ZINC66074399

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 44 No

Popular Name: (4S,5R)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[6-(octadecylamino)pyrimidin-4-yl]amino]methyl]tetrahydro (4S,5R)-9-[(2R,3R,4S,5R)-3,4-dih…

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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) 6.70 9.4 -19.47 5 12 0 157 614.836 22 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8550 0.16 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5550 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8550 0.16 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 5550 0.17 Functional ≤ 10μM

Rings

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

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