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Target
Prostaglandin G/H synthase 1/2
Ligand
BDBM50501716
Substrate
n/a
Meas. Tech.
ChEMBL_1666355 (CHEMBL4016151)
IC50
4600±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:
BDBM50501716
Synonyms:
CHEMBL4065182
Type:
Small organic molecule
Emp. Form.:
C15H6Cl2F4N2
Mol. Mass.:
361.12
SMILES:
Fc1ccc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)c(F)c2)c1F |(16.53,-9.23,;16.22,-10.74,;17.38,-11.76,;17.07,-13.27,;15.61,-13.76,;15.29,-15.26,;14.46,-12.73,;13,-13.21,;12.52,-14.69,;13.43,-15.93,;11.01,-14.69,;10.51,-13.23,;11.75,-12.32,;11.73,-10.78,;10.4,-10.02,;10.38,-8.49,;11.71,-7.7,;11.7,-6.16,;13.05,-8.46,;14.38,-7.68,;13.06,-10,;14.76,-11.23,;13.61,-10.21,)|
Structure:
Search PDB for entries with ligand similarity: