UCSF

ZINC01611080

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 19 No

Popular Name: ((2S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl dihydrogen phosphate ((2S,5R)-5-(4-Amino-2-oxopyrimid…

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CAS Numbers: 104086-76-2 , N/A , [104086-76-2]

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) -1.72 -5.28 -166.49 2 9 -2 142 289.184 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.12e+01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C3TDZ2-1-B 3-oxoacyl-[acyl-carrier-protein] Synthase 3 (cluster #1 Of 2), Bacterial Bacteria 2100 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C3TDZ2_ECOLX C3TDZ2 3-oxoacyl-[acyl-carrier-protein] Synthase 3, Ecolx 2100 0.42 Binding ≤ 10μM

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

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