UCSF

ZINC27194977

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 30 Yes

Popular Name: ethoxy-ethyl-dihydroxy-BLAHdione ethoxy-ethyl-dihydroxy-BLAHdione

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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) 2.40 3.96 -15.98 2 8 0 111 408.41 3 ↓
Mid Mid (pH 6-8) 2.40 4.59 -42.52 1 8 -1 114 407.402 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0847397A1; WO1997046563A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 200 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80623 Z80623 Panel (56 Tumour Cell Lines) 200 0.31 Functional ≤ 10μM

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