UCSF

ZINC01542008

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 33 No

Popular Name: 2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino-4-methylene-pentanedioic 2-[4-[2-(2,4-diaminopteridin-6-y…

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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) -1.17 -6.48 -141.4 5 12 -2 212 449.427 9 ↓
Mid Mid (pH 6-8) -1.17 -6.28 -157.02 6 12 -1 214 450.435 9 ↓
Mid Mid (pH 6-8) -1.17 -6.26 -146.89 6 12 -1 214 450.435 9 ↓

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 9 0.34 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 13 0.33 Functional ≤ 10μM
Z80221-1-O Manca (cluster #1 Of 1), Other Other 10 0.34 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 5500 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 8.8 0.34 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 8.8 0.34 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 13 0.33 Functional ≤ 10μM
Z80890 Z80890 H350.3 (MTX-resistant Reuber Hepatoma Cells) 39 0.31 Functional ≤ 10μM
Z80221 Z80221 Manca 9.9 0.34 Functional ≤ 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% )