UCSF

ZINC29245595

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 11th, 2009 38 No

Popular Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(4-hydroxy-4-oxo-butyl)amino]benzoyl]amino]pentanedioic (2S)-2-[[4-[(2,4-diaminopteridin…

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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) -2.18 5.95 -190.96 5 15 -3 256 523.486 13 ↓
Lo Low (pH 4.5-6) -2.18 6.45 -180.58 6 15 -2 258 524.494 13 ↓

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 2 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.107 0.37 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.107 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

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