UCSF

ZINC13799663

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 32 No

Popular Name: 3-[4-(4-dimethylaminophenyl)azophenyl]-1-[(1R)-3-methylamino-1-phenyl-propyl]thiourea 3-[4-(4-dimethylaminophenyl)azop…

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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) 5.96 12 -72.86 4 6 1 71 447.632 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1020 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 1020 0.26 Functional ≤ 10μM

Rings

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

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