UCSF

ZINC45336938

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 32 Yes

Popular Name: (2S)-2-[[5-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amin (2S)-2-[[5-[4-(2-amino-4-oxo-3,7…

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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) -0.54 9.19 -125.01 5 11 -2 197 459.484 11 ↓
Lo Low (pH 4.5-6) -0.54 7.26 -68.21 6 11 -1 194 460.492 11 ↓

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 60 0.32 Binding ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 43 0.32 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PUR2_HUMAN P22102 GAR Transformylase, Human 630 0.27 Binding ≤ 1μM
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 60 0.32 Binding ≤ 1μM
PUR2_MOUSE Q64737 GAR Transformylase, Mouse 60 0.32 Binding ≤ 10μM
PUR2_HUMAN P22102 GAR Transformylase, Human 630 0.27 Binding ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.55 0.41 Functional ≤ 10μM
Z80409 Z80409 R2 27.2 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

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

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