UCSF

ZINC13680748

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

Popular Name: 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(3,4-dichlorophenyl)su…

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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) 3.78 8.08 -12.95 4 5 0 88 355.25 3 ↓
Hi High (pH 8-9.5) 4.23 5.77 -53.52 3 5 -1 91 354.242 3 ↓

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 230 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 230 0.42 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 230 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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