UCSF

ZINC02346091

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2004 27 Yes

Popular Name: 2-[(4-keto-3-p-phenetyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl)thio]acetonitrile 2-[(4-keto-3-p-phenetyl-5,6,7,8-…

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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) 4.40 0.88 -12.37 0 5 0 67 397.525 5 ↓

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 550 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 550 0.32 Functional ≤ 10μM

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