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Target
Prostaglandin G/H synthase 1/2
Ligand
BDBM50501712
Substrate
n/a
Meas. Tech.
ChEMBL_1666355 (CHEMBL4016151)
IC50
4700±n/a nM
Citation
 Cornec, AS; Monti, L; Kovalevich, J; Makani, V; James, MJ; Vijayendran, KG; Oukoloff, K; Yao, Y; Lee, VM; Trojanowski, JQ; Smith, AB; Brunden, KR; Ballatore, C Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer's and Other Neurodegenerative Diseases. J Med Chem 60:5120-5145 (2017) [PubMed]  Article 
Target
Name:
Prostaglandin G/H synthase 1/2
Synonyms:
Cyclooxygenase
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1666355
Components:
This complex has 2 components.
Component 1
Name:
Prostaglandin G/H synthase 2
Synonyms:
PGH2_RAT | Ptgs2 | Cox-2 | Cox2 | Cyclooxygenase
Type:
Enzyme Catalytic Domain
Mol. Mass.:
69173.51
Organism:
Rat
Description:
COX-2 0 RAT::P35355
Residue:
604
Sequence:
MLFRAVLLCAALALSHAANPCCSNPCQNRGECMSIGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRNSIMRYVLTSRSHLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGTNMMFAFFAQHFTHQFFKTDQKRGPGFTRGLGHGVDLNHVYGETLDRQHKLRLFQDGKLKYQVIGGEVYPPTVKDTQVDMIYPPHVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWDDERLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYTFKQFLYNNSILLEHGLAHFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYHDIDAMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFRIINTASIQSLICNNVKGCPFASFNVQDPQPTKTATINASASHSRLDDINPTVLIKRRSTEL
  
Component 2
Name:
Prostaglandin G/H synthase 1
Synonyms:
Cyclooxygenase-1 | Prostaglandin G/H synthase (cyclooxygenase) | PGH1_RAT | Ptgs1 | Cox-1 | Cox1 | Cyclooxygenase
Type:
Enzyme Catalytic Domain
Mol. Mass.:
69033.56
Organism:
Rat
Description:
COX-1 0 RAT::Q63921
Residue:
602
Sequence:
MSRRSLSLQFPLLLLLLLLPPPPVLLTDAGVPSPVNPCCYYPCQNQGVCVRFGLDHYQCDCTRTGYSGPNCTIPEIWTWLRSSLRPSPSFTHFLLTHGYWIWEFVNATFIREVLMRLVITVRSNLIPSPPTYNTAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDIHLLAQRLLLRREFIPGPQGTNVLFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDSLERQYHLRLFKDGKLKYQVLDGEVYPPSVEQASVLMRYPPGVPPEKQMAVGQEVFGLLPGLMLFSTIWLREHNRVCDLLKEEHPTWDDEQLFQTTRLILIGETIKIIIEEYVQHLSGYFLQLKFDPELLFRAQFQYRNRIALEFNHLYHWHPLMPDSFQVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQRAGRIGGGRNFDYHVLHVAEDVIKESREMRLQSFNEYRKRFGLKPYTSFQEFTGEKEMAAELEELYGDIDALEFYPGLMLEKCQPNSLFGESMIEMGAPFSLKGLLGNPICSPEYWKPSTFGGDVGFNIVNTASLKKLVCLNTKTCPYVSFRVPDYPGDDGSVFVRPSTEL
  
Inhibitor
Name:
BDBM50501712
Synonyms:
CHEMBL4090072
Type:
Small organic molecule
Emp. Form.:
C16H10ClF3N2
Mol. Mass.:
322.72
SMILES:
Cc1ncn(c1-c1c(F)ccc(F)c1F)-c1ccc(Cl)cc1 |(15,-17.72,;14.09,-16.48,;12.58,-16.48,;12.08,-15.02,;13.32,-14.11,;14.57,-15,;16.03,-14.52,;17.18,-15.54,;16.86,-17.05,;18.64,-15.06,;18.95,-13.55,;17.79,-12.53,;18.1,-11.02,;16.34,-13.01,;15.18,-11.99,;13.31,-12.57,;14.63,-11.79,;14.62,-10.25,;13.28,-9.49,;13.27,-7.95,;11.95,-10.28,;11.97,-11.81,)|
Structure:
Search PDB for entries with ligand similarity: