UCSF

ZINC36124488

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: (2R)-2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic (2R)-2-[[4-[(2,4-diamino-7H-pyrr…

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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) -2.10 6.64 -128.34 8 12 -1 216 426.413 9 ↓
Hi High (pH 8-9.5) -2.10 6.22 -120.56 7 12 -2 215 425.405 9 ↓
Lo Low (pH 4.5-6) -2.10 4.73 -81.56 9 12 0 213 427.421 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 210 0.30 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.33 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 38 0.34 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 515 0.28 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 46 0.33 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 22 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 38 0.34 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 44 0.33 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 210 0.30 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 44 0.33 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 210 0.30 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 38 0.34 Binding ≤ 10μM
Z80657 Z80657 A253 Cell Line 46 0.33 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 12.8 0.36 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 22 0.35 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

Rings

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