UCSF

ZINC05386873

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 31st, 2006 19 Yes

Popular Name: 2-chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-benzenediazonium 2-chloro-5-(2,4-diamino-6-ethyl-…

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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) -1.43 4.37 -32.03 4 6 1 106 275.723 2 ↓
Mid Mid (pH 6-8) -1.43 1.01 -82.26 5 6 2 107 276.731 2 ↓
Mid Mid (pH 6-8) -1.43 4.67 -78.48 5 6 2 107 276.731 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 23 0.56 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.55 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 190 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 32 0.55 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 23 0.56 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 190 0.50 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 190 0.50 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 32 0.55 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 23 0.56 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 190 0.50 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 190 0.50 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.