UCSF

ZINC13679835

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 No

Popular Name: 2-(3H-imidazol-4-yl)ethylBLAHdione 2-(3H-imidazol-4-yl)ethylBLAHdione

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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) 3.52 10.45 -14.48 2 6 0 84 380.407 3 ↓
Mid Mid (pH 6-8) 3.52 10.9 -42.06 3 6 1 85 381.415 3 ↓
Mid Mid (pH 6-8) 3.52 10.47 -16.06 2 6 0 84 380.407 3 ↓

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 2920 0.27 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1580 0.28 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 1800 0.28 Functional ≤ 10μM

Rings

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

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