UCSF

ZINC03594473

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 8th, 2004 23 No

Popular Name: N-(phosphonatomethyl)carbamic-acid-[(2S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]me N-(phosphonatomethyl)carbamic-ac…

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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) -1.86 -1.51 -163.64 3 11 -2 172 364.276 6 ↓
Mid Mid (pH 6-8) -1.86 -2.62 -71.88 4 11 -1 169 365.284 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 5000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5000 0.32 Functional ≤ 10μM

Rings

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