UCSF

ZINC03995401

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 22 Yes

Popular Name: NECA NECA

Find On: PubMed — Wikipedia — Google

CAS Numbers: 35920-39-9 , [35920-39-9]

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) -0.74 -1.18 -15.18 5 10 0 148 308.298 3 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links MQNX_ACIC1; MQNX_DEIRA 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 17 0.49 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 85 0.45 Binding ≤ 10μM
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.47 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.46 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.41 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.41 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 89 0.45 Functional ≤ 10μM
Z100273-1-O P3 Purinoceptor (cluster #1 Of 1), Other Other 37 0.47 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 40 0.47 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 600 0.40 Functional ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 150 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 160 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 14 0.50 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.51 Binding ≤ 1μM
AA1R_CHICK P49892 Adenosine A1 Receptor, Chick 17 0.49 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1 0.57 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10 0.51 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1 0.57 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 10 0.51 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 260 0.42 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.8 0.58 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 110 0.44 Binding ≤ 1μM
OXGR1_RAT Q6Y1R5 G Protein-coupled Receptor 80, Rat 27 0.48 Binding ≤ 1μM
Z100273 Z100273 P3 Purinoceptor 37 0.47 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 14 0.50 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10 0.51 Binding ≤ 10μM
AA1R_CHICK P49892 Adenosine A1 Receptor, Chick 17 0.49 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1 0.57 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10 0.51 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1 0.57 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 10 0.51 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1270 0.38 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 110 0.44 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.8 0.58 Binding ≤ 10μM
OXGR1_RAT Q6Y1R5 G Protein-coupled Receptor 80, Rat 27 0.48 Binding ≤ 10μM
Z100273 Z100273 P3 Purinoceptor 37 0.47 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 54.8 0.46 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 34 0.48 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 16 0.50 Functional ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 2600 0.36 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 104 0.44 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 155 0.43 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 150 0.43 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 600 0.40 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 187 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 160 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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