UCSF

ZINC43016376

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 34 Yes

Popular Name: cyclooctyl-ethyl-hydroxy-BLAHdione cyclooctyl-ethyl-hydroxy-BLAHdione

Find On: PubMed — Wikipedia — Google

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) 5.16 10.93 -11.1 1 6 0 81 458.558 2 ↓
Lo Low (pH 4.5-6) 5.16 11.33 -38.8 2 6 1 83 459.566 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 450 0.26 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 360 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 360 0.27 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 450 0.26 Functional ≤ 10μM

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