UCSF

ZINC26834689

Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 22 Yes

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) 2.12 5.65 -12.73 4 5 0 81 311.414 2
Lo Low (pH 4.5-6) 2.12 6.12 -30.05 5 5 1 82 312.422 2

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 850 0.39 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 570 0.40 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 5200 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 570 0.40 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 850 0.39 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 5200 0.34 Binding ≤ 10μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 570 0.40 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 850 0.39 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% )