UCSF

ZINC58538477

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 31 Yes

Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-(4-methylpiperazine-1-carbonyl)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) 2.15 6.67 -56.48 3 7 1 86 424.521 3 ↓
Hi High (pH 8-9.5) 2.15 5.21 -60.54 1 7 -1 87 422.505 3 ↓
Mid Mid (pH 6-8) 2.15 4.31 -18.04 2 7 0 84 423.513 3 ↓

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 79 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 79 0.32 Functional ≤ 10μM

Rings

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

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