UCSF

ZINC40786608

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 38 No

Popular Name: [(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]-methyl-BLAHdione [(2R,3R,4S,5S,6S)-3,4-dihydroxy-…

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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) 1.96 3.48 -14.98 4 10 0 139 515.522 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 1060 0.22 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 4170 0.20 Functional ≤ 10μM
Z80362-6-O P388 (Lymphoma Cells) (cluster #6 Of 8), Other Other 700 0.23 Functional ≤ 10μM
Z80372-1-O P388CPT5 (cluster #1 Of 1), Other Other 700 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 1060 0.22 Functional ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 4000 0.20 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1060 0.22 Functional ≤ 10μM
Z80372 Z80372 P388CPT5 700 0.23 Functional ≤ 10μM

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