UCSF

ZINC26146544

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 31 Yes

Popular Name: (2S)-2-[[4-[(2-amino-4-hydroxy-7H-pyrrolo[5,4-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioi (2S)-2-[[4-[(2-amino-4-hydroxy-7…

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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) -2.26 6.1 -128.29 6 12 -2 209 426.389 9 ↓
Hi High (pH 8-9.5) -1.80 2.09 -188.08 5 12 -3 212 425.381 9 ↓
Lo Low (pH 4.5-6) -2.26 4.12 -71.51 7 12 -1 206 427.397 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2300 0.25 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 80 0.32 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 1000 0.27 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 2300 0.25 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 10000 0.23 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 8000 0.23 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 4600 0.24 Binding ≤ 10μM
Z80657 Z80657 A253 Cell Line 1000 0.27 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 120 0.31 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 800 0.28 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
Pyrimidine biosynthesis
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation

Rings

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

No pre-computed analogs available. Try a structural similarity search.