UCSF

ZINC01094958

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2004 24 No

Popular Name: (2S)-6-(benzylthio)-2-(2-hydroxyphenyl)-4-keto-2,3-dihydro-1,3-thiazine-5-carbonitrile (2S)-6-(benzylthio)-2-(2-hydroxy…

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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) 3.39 7.39 -14.88 2 4 0 73 354.456 4 ↓
Mid Mid (pH 6-8) 3.58 4.54 -50.41 1 4 -1 79 353.448 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ISPE-1-B 4-diphosphocytidyl-2-C-methyl-D-erythritol Kinase (cluster #1 Of 1), Bacterial Bacteria 9000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ISPE_YERPE Q8ZEY1 4-diphosphocytidyl-2-C-methyl-D-erythritol Kinase, Yerpe 9000 0.29 Binding ≤ 10μM

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

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