UCSF

ZINC13679823

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 No

Popular Name: hydroxy-methyl-BLAHdione hydroxy-methyl-BLAHdione

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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) 2.99 5.3 -13.23 2 5 0 75 316.316 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 4170 0.31 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 2500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1640 0.34 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 2500 0.33 Functional ≤ 10μM

Rings

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

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