UCSF

ZINC01614354

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 20 Yes

Popular Name: DNC004384 DNC004384

Find On: PubMed — Wikipedia — Google

CAS Number: 58337-38-5

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) 2.98 6.86 -10.9 3 6 0 90 277.372 7 ↓
Lo Low (pH 4.5-6) 2.98 7.13 -33.95 4 6 1 91 278.38 7 ↓

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 455 0.44 Binding ≤ 10μM
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.57 Binding ≤ 10μM
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 455 0.44 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 10 0.56 Binding ≤ 1μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 500 0.44 Binding ≤ 1μM
PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 1000 0.42 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 455 0.44 Binding ≤ 10μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 500 0.44 Binding ≤ 10μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 10 0.56 Binding ≤ 10μM
PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 1000 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
cGMP effects
G alpha (i) signalling events
G alpha (s) signalling events
Purine salvage

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