Reaction Details |
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Target | Adenosine receptor A1/A2a/A2b/A3 |
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Ligand | BDBM50086170 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1724456 (CHEMBL4139734) |
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EC50 | 67608±n/a nM |
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Citation | Paz, OS; de Jesus Pinheiro, M; do Espirito Santo, RF; Villarreal, CF; Castilho, MS Nanomolar anti-sickling compounds identified by ligand-based pharmacophore approach. Eur J Med Chem136:487-496 (2017) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Adenosine receptor A1/A2a/A2b/A3 |
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Name: | Adenosine receptor A1/A2a/A2b/A3 |
Synonyms: | Adenosine receptor |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of ChEMBL is 31139 |
Components: | This complex has 4 components. |
Component 1 |
Name: | Adenosine receptor A1 |
Synonyms: | A1 adenosine receptor (hA1) | A1AR | AA1R_HUMAN | ADENOSINE A1 | ADORA1 | Adenosine A1 receptor (A1AR) | Adenosine A1-receptor | Adenosine receptor A1 (A1) | Adenosine receptor A1 (hA1) | Adenosine transporter (AdT) |
Type: | G Protein-Coupled Receptor (GPCR) |
Mol. Mass.: | 36520.92 |
Organism: | Homo sapiens (Human) |
Description: | P30542 |
Residue: | 326 |
Sequence: | MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGA
LVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVT
PRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYM
VYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALIL
FLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFL
KIWNDHFRCQPAPPIDEDLPEERPDD
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Component 2 |
Name: | Adenosine receptor A2a |
Synonyms: | A2A adenosine receptor (hA2A) | AA2AR_HUMAN | ADENOSINE A2 | ADENOSINE A2a | ADORA2 | ADORA2A | Adenosine A2A receptor (A2AAR) |
Type: | G Protein-Coupled Receptor (GPCR) |
Mol. Mass.: | 44716.46 |
Organism: | Homo sapiens (Human) |
Description: | P29274 |
Residue: | 412 |
Sequence: | MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAI
PFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTR
AKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYF
NFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVG
LFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFR
KIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNG
YALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
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Component 3 |
Name: | Adenosine receptor A2b |
Synonyms: | AA2BR_HUMAN | ADENOSINE A2B | ADORA2B | Adenosine receptor A2B (A2B) | Adenosine receptors A2b | Adenosine receptors; A2a & A2b |
Type: | G Protein-Coupled Receptor (GPCR) |
Mol. Mass.: | 36341.22 |
Organism: | Homo sapiens (Human) |
Description: | n/a |
Residue: | 332 |
Sequence: | MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFA
IPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGT
RARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMS
YMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIV
GIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYT
FHKIISRYLLCQADVKSGNGQAGVQPALGVGL
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Component 4 |
Name: | Adenosine receptor A3 |
Synonyms: | A3 adenosine receptor (hA3) | AA3R_HUMAN | ADORA3 | Adenosine A3 receptor (A3AR) |
Type: | G Protein-Coupled Receptor (GPCR) |
Mol. Mass.: | 36197.32 |
Organism: | Homo sapiens (Human) |
Description: | P0DMS8 |
Residue: | 318 |
Sequence: | MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIA
VGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKR
VTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYF
SFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFA
LSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKAC
VVCHPSDSLDTSIEKNSE
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BDBM50086170 |
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n/a |
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Name | BDBM50086170 |
Synonyms: | (4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester | CHEMBL1628266 | CHEMBL273807 | N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide | N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(MRS-1754) | N-(4-cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide |
Type | Small organic molecule |
Emp. Form. | C26H26N6O4 |
Mol. Mass. | 486.5224 |
SMILES | CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 |
Structure |
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