UCSF

ZINC27316203

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 29 Yes

Popular Name: ethyl-dihydroxy-dioxo-BLAHcarbonitrile ethyl-dihydroxy-dioxo-BLAHcarbon…

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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) 1.51 4.01 -15.6 2 8 0 125 389.367 1 ↓
Mid Mid (pH 6-8) 1.51 4.79 -41.47 1 8 -1 128 388.359 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0885230A1 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 5650 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 5650 0.25 Functional ≤ 10μM

Rings

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

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