UCSF

ZINC45257688

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 20 No

Popular Name: 1-allyl-3-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]thiourea 1-allyl-3-[(E)-(2-hydroxy-1-naph…

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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) 4.00 6.43 -11.44 3 4 0 57 285.372 6 ↓
Hi High (pH 8-9.5) 4.00 7.21 -39.41 2 4 -1 59 284.364 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80491-3-O SK-N-MC (Neuroepithelioma Cells) (cluster #3 Of 4), Other Other 500 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 500 0.44 Functional ≤ 10μM

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

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