Reaction Details Report a problem with these data
Target
Parathyroid hormone/parathyroid hormone-related peptide receptor
Ligand
BDBM50269975
Substrate
n/a
Meas. Tech.
ChEMBL_505703 (CHEMBL944465)
IC50
7.2±n/a nM
Citation
 Carter, PH; Liu, RQ; Foster, WR; Tamasi, JA; Tebben, AJ; Favata, M; Staal, A; Cvijic, ME; French, MH; Dell, V; Apanovitch, D; Lei, M; Zhao, Q; Cunningham, M; Decicco, CP; Trzaskos, JM; Feyen, JH Discovery of a small molecule antagonist of the parathyroid hormone receptor by using an N-terminal parathyroid hormone peptide probe. Proc Natl Acad Sci U S A 104:6846-51 (2007) [PubMed]  Article 
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:
BDBM50269975
Synonyms:
Aib-Val-Aib-Glu-lle-Gln-Leu-Nle-His-Gln-Har-Ala-Lys-Tyr | CHEMBL526530
Type:
Small organic molecule
Emp. Form.:
C77H129N23O19
Mol. Mass.:
1680.9909
SMILES:
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:81.81,25.25,62.61,8.12,98.98,wD:16.21,93.94,72.72,55.55,107.107,4.4,44.44,29.34,(18.87,-52.12,;17.53,-51.38,;17.51,-49.85,;16.17,-49.1,;16.14,-47.57,;14.85,-46.76,;13.48,-47.48,;13.49,-49.03,;12.21,-46.62,;12.21,-45.07,;13.55,-44.3,;13.55,-42.76,;14.87,-45.07,;10.99,-47.51,;9.63,-46.79,;9.63,-45.24,;8.36,-47.66,;8.36,-49.2,;9.69,-49.97,;9.69,-51.5,;8.36,-52.28,;11.02,-52.28,;7.15,-46.77,;5.78,-47.5,;5.79,-49.05,;4.5,-46.63,;3.29,-47.53,;1.94,-46.81,;1.94,-45.26,;.66,-47.67,;.66,-49.22,;1.99,-49.99,;1.99,-51.52,;.67,-52.3,;3.33,-52.3,;-.55,-46.78,;-1.91,-47.51,;-1.9,-49.05,;-3.18,-46.64,;-2.37,-45.34,;-4.02,-47.92,;-4.49,-45.89,;-4.52,-44.35,;-3.18,-43.6,;-5.92,-43.66,;-5.92,-42.16,;-7.31,-41.5,;-8.55,-42.43,;-7.31,-39.97,;-5.78,-39.96,;-8.85,-39.99,;-7.34,-38.44,;-7.26,-44.43,;-7.27,-45.97,;-8.58,-43.65,;4.5,-45.09,;5.84,-44.32,;3.17,-44.32,;3.16,-42.77,;17.33,-46.78,;17.34,-45.23,;18.7,-47.51,;19.91,-46.62,;19.91,-45.08,;21.25,-44.3,;22.72,-44.8,;23.63,-43.56,;22.74,-42.3,;21.26,-42.76,;21.19,-47.49,;21.2,-49.03,;22.55,-46.76,;23.77,-47.65,;23.77,-49.19,;25.09,-49.97,;25.1,-51.5,;23.77,-52.27,;26.44,-52.27,;25.05,-46.78,;25.05,-45.24,;26.42,-47.51,;27.63,-46.62,;27.63,-45.08,;28.97,-44.31,;28.97,-42.77,;30.3,-42,;30.3,-40.47,;31.62,-39.7,;31.62,-38.17,;32.95,-40.47,;28.9,-47.49,;28.91,-49.04,;30.27,-46.77,;31.47,-47.66,;31.47,-49.2,;32.75,-46.79,;32.76,-45.24,;34.12,-47.52,;35.34,-46.63,;35.34,-45.09,;36.67,-44.31,;36.67,-42.77,;38,-42.01,;38,-40.47,;36.62,-47.5,;36.62,-49.04,;37.98,-46.76,;39.32,-47.49,;39.35,-49.03,;40.69,-49.76,;40.72,-51.29,;42.06,-52.03,;43.37,-51.24,;44.71,-51.97,;43.33,-49.7,;41.99,-48.97,;40.63,-46.7,;41.97,-47.43,;40.6,-45.17,)|
Structure:
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