UCSF

ZINC00394310

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 14 Yes

Popular Name: 2,4-Diamino-6,7-dimethylpteridine 2,4-Diamino-6,7-dimethylpteridine

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CAS Number: 1425-63-4

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) -0.02 1.36 -12.22 4 6 0 104 190.21 0 ↓
Mid Mid (pH 6-8) -0.02 1.67 -25.18 5 6 1 105 191.218 0 ↓
Mid Mid (pH 6-8) -0.02 -2.42 -30.82 5 6 1 105 191.218 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 9100 0.50 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 3900 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 44 0.74 Binding ≤ 1μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 1600 0.58 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 44 0.74 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% )