UCSF

ZINC01574819

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2005 22 No

Popular Name: 5-(4-chloro-3-dimethylaminoazo-phenyl)-6-ethyl-pyrimidine-2,4-diamine 5-(4-chloro-3-dimethylaminoazo-p…

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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) 3.53 -2.95 -8.5 4 7 0 105 319.8 4 ↓

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 310 0.41 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 7800 0.33 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 2800 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 310 0.41 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 7800 0.33 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 310 0.41 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 2800 0.35 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 2800 0.35 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% )

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