UCSF

ZINC01999286

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 18 Yes

Popular Name: 5'-Deoxyadenosine 5'-Deoxyadenosine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4754-39-6 , [4754-39-6]

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) 0.15 -8.27 -11.7 4 8 0 119 251.246 1 ↓
Lo Low (pH 4.5-6) 0.15 -8.13 -30.35 5 8 1 120 252.254 1 ↓
Lo Low (pH 4.5-6) 0.15 -8.12 -36.17 5 8 1 120 252.254 1 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links CFR_BACA2; CFR_BACSK; CFR_CLOB1; CFR_CLOBH; CFR_CLOBK; CFR_CLOBL; CFR_CLOBM; CFR_CLOPH; CFR_STAAU; CFR_STASC; CFR_STAWA; COFG_ANAVT; COFG_ARCFU; COFG_GLOVI; COFG_HALMA; COFG_HALS3; COFG_HALSA; COFG_META3; COFG_METAC; COFG_METB6; COFG_METBF; COFG_METBU; CO ChEBI
PUBCHEM_PATENT_ID EP0037310A1; US4374128 IBM Patent Data
Reactome Database Links REACT_25068 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 269 0.51 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 596 0.48 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 2830 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 269 0.51 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 596 0.48 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1820 0.45 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 596 0.48 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 2830 0.43 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Molybdenum cofactor biosynthesis

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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