UCSF

ZINC05492885

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2006 14 No

Popular Name: 2-Acetylpyridine-4-methyl-3-thiosemicarbazone; 4-Methyl-1-(1-(2-pyridyl)ethylidene)-3-thiosemicarbazide; Ketone, methyl 2-pyridyl, 4-methyl-3-thiosemicarbazone; LS-87318; NSC 293870; Semicarbazide, 4-methyl-1-(1-(2-pyridyl)ethylidene)-3-thio- 2-Acetylpyridine-4-methyl-3-thio…

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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) 1.00 4.43 -11.02 2 4 0 49 208.29 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 4580 0.53 Functional ≤ 10μM
Z80491-3-O SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other Other 11 0.80 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 4580 0.53 Functional ≤ 10μM
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 11 0.80 Functional ≤ 10μM

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

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