UCSF

ZINC28257258

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 26 No

Popular Name: N,N'-bis[(3-nitrophenyl)methyl]butane-1,4-diamine N,N'-bis[(3-nitrophenyl)methyl]b…

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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) 3.09 11.2 -139.77 4 8 2 125 360.414 11 ↓
Hi High (pH 8-9.5) 3.09 9.79 -63.82 3 8 1 120 359.406 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 9000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 9000 0.27 Functional ≤ 10μM

Rings

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