UCSF

ZINC17949002

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 28th, 2008 12 No

Popular Name: benzaldehyde thiosemicarbazone benzaldehyde thiosemicarbazone

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CAS Numbers: 1627-73-2 , [1627-73-2]

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) 1.88 4.45 -10.76 3 3 0 50 179.248 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-2-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 9000 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 9000 0.59 Binding ≤ 10μM

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

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