UCSF

ZINC12959788

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 14 No

Popular Name: 3-phenylacrylaldehyde thiosemicarbazone 3-phenylacrylaldehyde thiosemica…

Find On: PubMed — Wikipedia — Google

CAS Number: 5351-70-2

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) 2.11 5.67 -13.38 3 3 0 50 205.286 4 ↓
Ref Reference (pH 7) 2.15 5.46 -15.41 3 3 0 52 205.286 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4199359; US4219475; US4273926 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-5-F Tyrosinase (cluster #5 Of 8), Fungal Fungi 2700 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 2700 0.56 Binding ≤ 10μM

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