UCSF

ZINC17421407

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 20th, 2008 33 Yes

Popular Name: 10-Methylfolic acid; 10-Methylpteroylglutamic acid; Glutamic acid, N-(p-(((2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl)methylamino)benzoyl)-, L-; Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridyl)methyl)methylamino)benzoyl)-; L-Glutamic acid, N-(4-((( 10-Methylfolic acid; 10-Methylpt…

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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) -2.13 3.18 -145.4 4 13 -2 210 453.415 9 ↓
Lo Low (pH 4.5-6) -2.13 2.05 -85.51 5 13 -1 207 454.423 9 ↓

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 1000 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 1000 0.25 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 1000 0.25 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% )