UCSF

ZINC01591433

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 20 No

Popular Name: [(E)-5-(4-chlorophenyl)-3-keto-2,2-dimethyl-pent-4-enyl]-diethyl-ammonium [(E)-5-(4-chlorophenyl)-3-keto-2…

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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) 4.45 3.63 -35.32 1 2 1 21 294.846 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other Other 6390 0.36 Functional ≤ 10μM
Z80362-7-O P388 (Lymphoma Cells) (cluster #7 Of 8), Other Other 2200 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 6390 0.36 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 2200 0.40 Functional ≤ 10μM

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

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