UCSF

ZINC40845747

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 33 Yes

Popular Name: (2S)-2-[[4-[(1R)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-methoxy-butyl]benzoyl]amino]pentanedioic (2S)-2-[[4-[(1R)-4-(2,4-diamino-…

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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) -1.69 7.07 -124.95 6 12 -2 216 459.459 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.26 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 700 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PUR2_HUMAN P22102 GAR Transformylase, Human 850 0.26 Binding ≤ 1μM
PUR2_HUMAN P22102 GAR Transformylase, Human 850 0.26 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 500 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

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