UCSF

ZINC36113728

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 34 No

Popular Name: (2R,4S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-fluoro-pentanedioic (2R,4S)-2-[[4-[(2,4-diaminopteri…

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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) -1.95 6.47 -122.82 5 13 -2 216 470.421 9 ↓
Lo Low (pH 4.5-6) -1.95 6.9 -121 6 13 -1 217 471.429 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1.35 0.37 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1.35 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Metabolism of folate and pterines
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

Rings

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