UCSF

ZINC12958365

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 19 No

Popular Name: 5'-Chloro-5'-deoxyadenosine 5'-Chloro-5'-deoxyadenosine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 892-48-8 , [892-48-8]

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) 0.38 -0.48 -14.06 4 8 0 119 285.691 2 ↓
Lo Low (pH 4.5-6) 0.38 -0.22 -33.65 5 8 1 121 286.699 2 ↓
Lo Low (pH 4.5-6) 0.38 -4.6 -35.3 5 8 1 121 286.699 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0037310A1; EP0191561A2; EP0191561B1; EP0233031B1; EP0555352A1; EP0586523A1; EP0755255A1; EP0883627A1; US4373097; US4374128; US4376116; US4454122; US4794174; US4820692; US4948783; US5180714; US5213972; US5236902; US5563125; US5728684; US5739313; US577342 IBM Patent Data
UniProt Database Links SALL_SALTO ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100273-1-O P3 Purinoceptor (cluster #1 Of 1), Other Other 84 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100273 Z100273 P3 Purinoceptor 84 0.52 Binding ≤ 1μM
Z100273 Z100273 P3 Purinoceptor 84 0.52 Binding ≤ 10μM

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