UCSF

ZINC27316170

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 29 No

Popular Name: ethyl-dihydroxy-dioxo-BLAHcarbaldehyde ethyl-dihydroxy-dioxo-BLAHcarbal…

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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) 1.55 3.31 -20.27 2 8 0 119 392.367 2 ↓
Mid Mid (pH 6-8) 1.55 4.11 -38.13 1 8 -1 122 391.359 2 ↓

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 1780 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 1780 0.28 Functional ≤ 10μM

Rings

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

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