UCSF

ZINC00493597

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 13 No

Popular Name: 3-methylbenzaldehyde thiosemicarbazone 3-methylbenzaldehyde thiosemicar…

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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) 2.31 -2.95 -10.5 3 3 0 50 193.275 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-3-O B16 (Melanoma Cells) (cluster #3 Of 7), Other Other 2800 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 2800 0.60 Functional ≤ 10μM

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

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