UCSF

ZINC28949236

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 9th, 2009 28 Yes

Popular Name: 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl 2-[[3-(2,3-dihydro-1,4-benzodiox…

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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) 3.69 10.55 -14.78 0 6 0 77 411.508 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 220 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 220 0.33 Functional ≤ 10μM

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