UCSF

ZINC28219710

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 22 Yes

Popular Name: N,N'-diethyl-N,N'-bis(3-ethylaminopropyl)butane-1,4-diamine N,N'-diethyl-N,N'-bis(3-ethylami…

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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
Hi High (pH 8-9.5) 1.83 5.81 -80.4 4 4 2 40 316.578 17 ↓
Hi High (pH 8-9.5) 1.83 6.7 -81.69 4 4 2 36 316.578 17 ↓
Mid Mid (pH 6-8) 1.83 8.11 -156.53 5 4 3 41 317.586 17 ↓
Mid Mid (pH 6-8) 1.83 10.7 -265.73 6 4 4 42 318.594 17 ↓

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 3000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3000 0.35 Functional ≤ 10μM

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