UCSF

ZINC64532236

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 24 No

Popular Name: (4E)-N-(2-dimethylaminoethyl)-6-methoxy-acridine-4-carboximidic (4E)-N-(2-dimethylaminoethyl)-6-…

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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) 2.44 5.01 -37.75 2 5 1 59 324.404 5 ↓
Lo Low (pH 4.5-6) 2.44 5.84 -74.56 3 5 2 60 325.412 5 ↓
Lo Low (pH 4.5-6) 2.44 3.58 -84.27 3 5 2 60 325.412 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 470 0.37 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 210 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 470 0.37 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 210 0.39 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.