UCSF

ZINC03872013

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 20 Yes

Popular Name: Cgs 15943 Cgs 15943

Find On: PubMed — Wikipedia — Google

CAS Number: 104615-18-1

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) 2.89 7.88 -10.35 2 6 0 82 285.694 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100341 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100341 NIH Clinical Collection via PubChem

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 5 0.58 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 85 0.49 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.55 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 406 0.45 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.35 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 3 0.60 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 12 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10 0.56 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 20.5 0.54 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.142 0.69 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 0.73 0.64 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 0.73 0.64 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 16.4 0.54 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.8 0.55 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 20.5 0.54 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10 0.56 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 0.73 0.64 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.142 0.69 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 0.73 0.64 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1200 0.41 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.8 0.55 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 12 0.55 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.8 0.55 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 20 0.54 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 12 0.55 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM

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% )

No pre-computed analogs available. Try a structural similarity search.