UCSF

ZINC28123272

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 43 No

Popular Name: (2S)-2-[(6-amino-1-naphthyl)sulfonylamino]-3-[4-[(5-dimethylamino-1-naphthyl)sulfonyloxy]phenyl]prop (2S)-2-[(6-amino-1-naphthyl)sulf…

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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) 2.98 10.62 -58.44 3 10 -1 159 618.713 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 0.3 0.31 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 8.5 0.26 Binding ≤ 1μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 0.5 0.30 Binding ≤ 1μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 0.3 0.31 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 8.5 0.26 Binding ≤ 10μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 0.5 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Pyrimidine biosynthesis

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