UCSF

ZINC27316175

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 31 Yes

Popular Name: (ethyl-hydroxy-dioxo-BLAHyl)methyl (ethyl-hydroxy-dioxo-BLAHyl)methyl

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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) 2.30 8.07 -15.63 1 8 0 108 420.421 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0056692A1; EP0074256A1; EP0074770A1; US4399276; US4399282; US4473692; US4513138; US4545880; USRE32518 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 150 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 150 0.31 Functional ≤ 10μM

Rings

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