UCSF

ZINC13553211

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 36 Yes

Popular Name: N,N'-bis(3-aminopropyl)-N-[[4-[[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]methyl]phenyl]methy N,N'-bis(3-aminopropyl)-N-[[4-[[…

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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) -2.20 1.15 -310.05 15 8 5 146 511.868 26 ↓
Hi High (pH 8-9.5) -2.20 -0.19 -212.41 14 8 4 141 510.86 26 ↓
Hi High (pH 8-9.5) -2.20 0.77 -218.5 14 8 4 144 510.86 26 ↓
Mid Mid (pH 6-8) -2.20 2.5 -416.34 16 8 6 150 512.876 26 ↓
Mid Mid (pH 6-8) -2.20 4.54 -556.31 17 8 7 151 513.884 26 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-6-O T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other Other 1100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 1100 0.23 Functional ≤ 10μM

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