UCSF

ZINC13675638

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 Yes

Popular Name: (2S)-2-[[4-[(2,4-diamino-5-methyl-7H-pyrrolo[4,5-e]pyrimidin-6-yl)sulfanyl]benzoyl]amino]pentanedioi (2S)-2-[[4-[(2,4-diamino-5-methy…

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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) -0.65 6.54 -118.72 6 11 -2 203 442.457 8 ↓
Mid Mid (pH 6-8) -0.65 6.85 -113.4 7 11 -1 204 443.465 8 ↓
Mid Mid (pH 6-8) -0.65 1.11 -117.3 7 11 -1 204 443.465 8 ↓
Lo Low (pH 4.5-6) -0.65 6.55 -72.48 8 11 0 201 444.473 8 ↓

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 1800 0.26 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.30 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 540 0.28 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 16 0.35 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 8300 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 170 0.31 Binding ≤ 1μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 16 0.35 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 210 0.30 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 540 0.28 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 170 0.31 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 16 0.35 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 210 0.30 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 540 0.28 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 190 0.30 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.