UCSF

ZINC13473303

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 32 Yes

Popular Name: (2S)-2-[[4-[(1S)-2-(2,4-diaminofuro[5,4-d]pyrimidin-5-yl)-1-methyl-ethyl]benzoyl]amino]pentanedioic (2S)-2-[[4-[(1S)-2-(2,4-diaminof…

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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) -0.47 8.28 -123.87 6 11 -1 202 440.436 9 ↓
Lo Low (pH 4.5-6) -0.47 6.31 -76.82 7 11 0 199 441.444 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 420 0.28 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 1100 0.26 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 29 0.33 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 29 0.33 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 18 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 420 0.28 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 2100 0.25 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 1100 0.26 Binding ≤ 10μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 2100 0.25 Binding ≤ 10μM
Z80657 Z80657 A253 Cell Line 28.5 0.33 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 29.2 0.33 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 17.5 0.34 Functional ≤ 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% )