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Target
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Ligand
BDBM412718
Substrate
n/a
Meas. Tech.
PDE10A assay
IC50
8.01±n/a nM
Citation
 Tosstorff, A; Rudolph, MG; Cole, JC; Reutlinger, M; Kramer, C; Schaffhauser, H; Nilly, A; Flohr, A; Kuhn, B A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J Comput Aided Mol Des 36:753-765 (2022) [PubMed]  Article 
Target
Name:
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Synonyms:
3',5'-cyclic phosphodiesterase | 3.1.4.17 | PDE10A | PDE10_HUMAN | Phosphodiesterase 10 (PDE10) | Phosphodiesterase 10A
Type:
Protein
Mol. Mass.:
88412.52
Organism:
Homo sapiens (Human)
Description:
Q9Y233
Residue:
1055
Sequence:
MASLEEPLAPRPQGPLPAAGDEPGCGPGKLRPEPRLSAAGGGSAAGPGPAPEWPGRGRAERAAPPRPPLSSAGRPSPAGGPGALSARGGGCGWVAARAPLALAFSSRVPSSSPSFFYFWPPPPPPPPSFLPSSSAFHLPVRLPGREGAAAAAAAGGGGDAGGGGGGGQEAAPLSVPTSSSHRGGGGSGGGRRRLFLSPALQGLLLPARAGPRPPPPPRLPLGQAARRAGSPGFPGAGPGGGGQTPRRPQGASFALAAAAALLFGSDMEDGPSNNASCFRRLTECFLSPSLTDEKVKAYLSLHPQVLDEFVSESVSAETVEKWLKRKNNKSEDESAPKEVSRYQDTNMQGVVYELNSYIEQRLDTGGDNQLLLYELSSIIKIATKADGFALYFLGECNNSLCIFTPPGIKEGKPRLIPAGPITQGTTVSAYVAKSRKTLLVEDILGDERFPRGTGLESGTRIQSVLCLPIVTAIGDLIGILELYRHWGKEAFCLSHQEVATANLAWASVAIHQVQVCRGLAKQTELNDFLLDVSKTYFDNIVAIDSLLEHIMIYAKNLVNADRCALFQVDHKNKELYSDLFDIGEEKEGKPVFKKTKEIRFSIEKGIAGQVARTGEVLNIPDAYADPRFNREVDLYTGYTTRNILCMPIVSRGSVIGVVQMVNKISGSAFSKTDENNFKMFAVFCALALHCANMYHRIRHSECIYRVTMEKLSYHSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED
  
Inhibitor
Name:
BDBM412718
Synonyms:
N,3-Dimethyl-6-(2-(1- methyl-4-(pyridin-2- yl)-1H-imidazol-2- yl)ethyl)-2- (trifluorome- thyl)imidazo[1,2- b]pyridazine-8- carboxamide | Roche-Dataset for PDE10A, Compound 4 | US10399985, Example 31
Type:
Small organic molecule
Emp. Form.:
C21H20F3N7O
Mol. Mass.:
443.425
SMILES:
CNC(=O)c1cc(CCc2nc(cn2C)-c2ccccn2)nn2c(C)c(nc12)C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: