UCSF

ZINC13799659

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 24 No

Popular Name: (1S)-N'-methyl-N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-1-phenyl-propane-1,3-diamine (1S)-N'-methyl-N-(7-nitro-2,1,3-…

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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) 3.26 7.63 -64.31 3 8 1 113 328.352 7 ↓

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 850 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 850 0.35 Functional ≤ 10μM

Rings

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

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