Reaction Details Report a problem with these data
Target
Parathyroid hormone/parathyroid hormone-related peptide receptor
Ligand
BDBM50600487
Substrate
n/a
Meas. Tech.
ChEMBL_2234293 (CHEMBL5148065)
IC50
840±n/a nM
Citation
 Arai, Y; Kiyotsuka, Y; Nagamochi, M; Oyama, K; Izumi, M Lead optimization of pyrido[2,3-d][1]benzazepin-6-one derivatives leading to the discovery of a potent, selective, and orally available human parathyroid hormone receptor 1 (hPTHR1) antagonist (DS69910557). Bioorg Med Chem 64:0 (2022) [PubMed] 
Target
Name:
Parathyroid hormone/parathyroid hormone-related peptide receptor
Synonyms:
PTH/PTHr receptor | PTH/PTHrP type I receptor | PTH1 receptor | PTH1R | PTH1R_HUMAN | PTHR | PTHR1 | Parathyroid hormone 1 receptor | Parathyroid hormone receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
66370.95
Organism:
Homo sapiens (Human)
Description:
PARATHYROID HT1 0 HUMAN::Q03431
Residue:
593
Sequence:
MGTARIAPGLALLLCCPVLSSAYALVDADDVMTKEEQIFLLHRAQAQCEKRLKEVLQRPASIMESDKGWTSASTSGKPRKDKASGKLYPESEEDKEAPTGSRYRGRPCLPEWDHILCWPLGAPGEVVAVPCPDYIYDFNHKGHAYRRCDRNGSWELVPGHNRTWANYSECVKFLTNETREREVFDRLGMIYTVGYSVSLASLTVAVLILAYFRRLHCTRNYIHMHLFLSFMLRAVSIFVKDAVLYSGATLDEAERLTEEELRAIAQAPPPPATAAAGYAGCRVAVTFFLYFLATNYYWILVEGLYLHSLIFMAFFSEKKYLWGFTVFGWGLPAVFVAVWVSVRATLANTGCWDLSSGNKKWIIQVPILASIVLNFILFINIVRVLATKLRETNAGRCDTRQQYRKLLKSTLVLMPLFGVHYIVFMATPYTEVSGTLWQVQMHYEMLFNSFQGFFVAIIYCFCNGEVQAEIKKSWSRWTLALDFKRKARSGSSSYSYGPMVSHTSVTNVGPRVGLGLPLSPRLLPTATTNGHPQLPGHAKPGTPALETLETTPPAMAAPKDDGFLNGSCSGLDEEASGPERPPALLQEEWETVM
  
Inhibitor
Name:
BDBM50600487
Synonyms:
CHEMBL5193454
Type:
Small organic molecule
Emp. Form.:
C30H29Cl2FN4O3
Mol. Mass.:
583.481
SMILES:
CC1(C)c2ncc(Cl)cc2-c2ccc(Cl)cc2N(c2ccc(cc2)N2CC(F)(CN[C@H]3C[C@@H](C3)C(O)=O)C2)C1=O |r,wU:30.32,wD:32.37,(3.8,-3.32,;2.31,-2.92,;3.4,-1.83,;1.65,-4.31,;2.71,-5.43,;2.26,-6.91,;.77,-7.27,;.37,-8.75,;-.3,-6.15,;.15,-4.66,;-1.07,-3.7,;-2.4,-4.47,;-3.73,-3.71,;-3.73,-2.16,;-5.07,-1.39,;-2.4,-1.39,;-1.07,-2.16,;.13,-1.2,;-.27,.29,;-1.76,.69,;-2.15,2.17,;-1.07,3.26,;.41,2.87,;.82,1.38,;-1.46,4.75,;-.69,6.08,;-2.05,6.87,;-3.38,7.64,;-1.65,8.36,;-.16,8.75,;.92,7.67,;2.49,7.67,;2.49,6.13,;.92,6.13,;3.58,5.04,;3.18,3.55,;5.07,5.44,;-2.82,5.53,;1.63,-1.53,;2.72,-.44,)|
Structure:
Search PDB for entries with ligand similarity: