UCSF

ZINC66066005

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 32 No

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

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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) 3.80 11.03 -88.08 4 7 2 80 436.556 8 ↓
Hi High (pH 8-9.5) 3.80 8.53 -42.45 3 7 1 79 435.548 8 ↓
Hi High (pH 8-9.5) 3.80 8.52 -47.26 3 7 1 79 435.548 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 600 0.27 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 510 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 440 0.28 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 7500 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 440 0.28 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2600 0.24 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 600 0.27 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 510 0.28 Functional ≤ 10μM

Rings

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

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