UCSF

ZINC03814314

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 18 Yes

Popular Name: NEBULARINE NEBULARINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 550-33-4 , [550-33-4]

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) -1.27 -3.14 -14.27 3 8 0 114 252.23 2 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 8ODP_HUMAN; 8ODP_MOUSE; 8ODP_RAT; DEOD1_PHOPR; DEOD1_SHEON; DEOD1_VIBCH; DEOD1_VIBF1; DEOD1_VIBPA; DEOD1_VIBVU; DEOD1_VIBVY; DEOD2_PHOPR; DEOD2_SHEON; DEOD2_VIBCH; DEOD2_VIBF1; DEOD2_VIBPA; DEOD2_VIBVU; DEOD2_VIBVY; DEOD3_SHEON; DEOD3_VIBF1; DEOD_ACTP2; D ChEBI
Patent Database Links US2005215513; US2005222180; US2006079478; US2008287471; WO2005063751; WO2006091905 ChEBI
PUBCHEM_PATENT_ID WO2000014263A2; WO2000044398A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.40 Binding ≤ 10μM
CDD-1-E Cytidine Deaminase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 1 0.70 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 7000 0.40 Binding ≤ 10μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 7000 0.40 Binding ≤ 10μM
CDD_MOUSE P56389 Cytidine Deaminase, Mouse 10000 0.39 Binding ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 0.6 0.72 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage
Pyrimidine salvage reactions

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