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Target
Prostaglandin G/H synthase 1/2
Ligand
BDBM50501719
Substrate
n/a
Meas. Tech.
ChEMBL_1666355 (CHEMBL4016151)
IC50
1800±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:
BDBM50501719
Synonyms:
CHEMBL4096719
Type:
Small organic molecule
Emp. Form.:
C16H10Cl2F2N2
Mol. Mass.:
339.17
SMILES:
Cc1cc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)cc2)c(F)c1 |(15.62,-14.23,;14.16,-14.72,;13,-13.69,;11.54,-14.18,;10.39,-13.16,;11.24,-15.68,;9.78,-16.17,;9.3,-17.64,;10.21,-18.89,;7.79,-17.65,;7.29,-16.19,;8.53,-15.27,;8.51,-13.73,;9.84,-12.96,;9.83,-11.42,;8.49,-10.66,;8.48,-9.12,;7.16,-11.44,;7.18,-12.98,;12.39,-16.71,;12.07,-18.22,;13.85,-16.23,)|
Structure:
Search PDB for entries with ligand similarity: