UCSF

ZINC13603570

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 32 Yes

Popular Name: (2S)-2-[[4-[[(2,4-diaminofuro[5,4-d]pyrimidin-5-yl)methylamino]methyl]benzoyl]amino]pentanedioic (2S)-2-[[4-[[(2,4-diaminofuro[5,…

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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) -2.29 3.58 -153.72 7 12 -1 217 441.424 10 ↓
Mid Mid (pH 6-8) -2.29 4.47 -181.59 8 12 0 218 442.432 10 ↓
Mid Mid (pH 6-8) -2.29 0.15 -191.82 8 12 0 218 442.432 10 ↓

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 10000 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 10000 0.22 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% )