UCSF

ZINC00172633

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: 5-[(4-methylphenyl)thio]quinazoline-2,4-diamine 5-[(4-methylphenyl)thio]quinazol…

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CAS Number: 168910-32-5

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) 3.31 -3.5 -7.62 4 4 0 77 282.372 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.00e-02 g/l DrugBank-experimental

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 940 0.42 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 23 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 23 0.53 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 310 0.46 Binding ≤ 1μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 23 0.53 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 310 0.46 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.