UCSF

ZINC03981704

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2005 22 Yes

Popular Name: (3R,12R)-N1,N14-Diethyl-3,12-dihydroxyhomospermine tetrahydrochloride; 3,8,13,18-Tetrazaeicosane-6,15-diol, tetrahydrochloride, (R-(R*,R*))-; LS-149016; N(sup 1),N(sup 14)-Diethyl-(3R),(12R)-dihydroxyhomospermine-tetrahydrochloride (3R,12R)-N1,N14-Diethyl-3,12-dih…

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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) -2.14 0.83 -244.41 10 6 4 107 322.538 17 ↓
Hi High (pH 8-9.5) -2.14 -0.58 -150.65 9 6 3 102 321.53 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 80 0.45 Functional ≤ 10μM
Z80193-5-O L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other Other 600 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1700 0.37 Functional ≤ 10μM

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