UCSF

ZINC01785780

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 21 No

Popular Name: ((2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate ((2R,3S,4S,5R)-5-(4-Amino-2-oxop…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104086-76-2 , 63-37-6 , 7075-11-8 , [7075-11-8]

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) -2.60 -10.73 -143.62 4 11 -2 183 321.182 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0009657A1; EP0021337A2; EP0024866A2; EP0093401A1; EP0111211A1; EP0162239A1; EP0162239B1; EP0203381A1; EP0238672A1; EP0243797A2; EP0302807A2; EP0302807B1; EP0304013A2; EP0304013B1; EP0320807A2; EP0478319A1; EP0478319B1; EP0521941A1; EP0653438A2; EP065343 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1 0.60 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 4 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1 0.60 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.4 0.63 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4 0.56 Functional ≤ 10μM

Rings

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