UCSF

ZINC13604280

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 16 Yes

Popular Name: N,N'-bis(3-methylaminopropyl)butane-1,4-diamine N,N'-bis(3-methylaminopropyl)but…

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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) -0.17 3.9 -256.87 8 4 4 66 234.432 13 ↓
Hi High (pH 8-9.5) -0.17 1.01 -99.33 6 4 2 57 232.416 13 ↓
Hi High (pH 8-9.5) -0.17 1.11 -84.68 6 4 2 57 232.416 13 ↓
Mid Mid (pH 6-8) -0.17 2.45 -174.29 7 4 3 62 233.424 13 ↓
Mid Mid (pH 6-8) -0.17 2.55 -156.6 7 4 3 62 233.424 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 750 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1100 0.52 Functional ≤ 10μM

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