UCSF

ZINC66066004

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 30 No

Popular Name: 2-methyl-4,11-bis[2-(methylamino)ethylamino]naphtho[3,2-f]benzofuran-5,10-dione 2-methyl-4,11-bis[2-(methylamino…

Find On: PubMed — Wikipedia — Google

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) 3.31 6.91 -95.7 6 7 2 105 408.502 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 120 0.32 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 150 0.32 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 150 0.32 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 150 0.32 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1600 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 120 0.32 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 150 0.32 Functional ≤ 10μM

Rings

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

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