UCSF

ZINC17994031

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 28 No

Popular Name: 5-[3-(benzyl-methyl-amino)azo-4-chloro-phenyl]-6-ethyl-pyrimidine-2,4-diamine 5-[3-(benzyl-methyl-amino)azo-4-…

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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) 4.92 9.82 -32.74 5 7 1 107 396.906 6 ↓
Mid Mid (pH 6-8) 4.92 9.36 -8.99 4 7 0 106 395.898 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 2800 0.28 Binding ≤ 10μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1800 0.29 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

Rings

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

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