UCSF

ZINC58568687

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 30 Yes

Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-[(1-methyl-4-piperidyl)amino]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) 4.23 7.1 -48.73 4 6 1 77 410.538 4 ↓
Hi High (pH 8-9.5) 4.23 8.02 -88.24 3 6 0 80 409.53 4 ↓

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 47 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 47 0.34 Functional ≤ 10μM

Rings

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

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