UCSF

ZINC13680742

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 No

Popular Name: 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-methyl-5-(4-nitropheny…

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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) 1.88 6.7 -17.43 4 8 0 133 317.33 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 5100 0.34 Binding ≤ 10μM
Z81045-1-O Human Squamous Carcinoma Cell Line (cluster #1 Of 1), Other Other 1500 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 130 0.44 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 130 0.44 Binding ≤ 10μM
Z81045 Z81045 Human Squamous Carcinoma Cell Line 1500 0.37 Functional ≤ 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.