UCSF

ZINC13585464

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 23 Yes

Popular Name: N'-(4-aminobutyl)-N-[2-(1-naphthyl)ethyl]butane-1,4-diamine N'-(4-aminobutyl)-N-[2-(1-naphth…

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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) 2.03 8.77 -180.92 7 3 3 61 316.513 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 1), Other Other 2000 0.35 Binding ≤ 10μM
Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other Other 530 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2000 0.35 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 530 0.38 Functional ≤ 10μM

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