UCSF

ZINC58554469

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 31 Yes

Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-[2-(2,2-dimethylpropylamino)ethoxy]isoindolin-2-yl]methanone (2,4-dihydroxy-5-isopropyl-pheny…

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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) 4.48 7.57 -50.17 4 6 1 87 427.565 8 ↓
Hi High (pH 8-9.5) 4.48 8.5 -87.35 3 6 0 89 426.557 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 30 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 30 0.34 Functional ≤ 10μM

Rings

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

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