Reaction Details Report a problem with these data
Target
Parathyroid hormone/parathyroid hormone-related peptide receptor
Ligand
BDBM50269973
Substrate
n/a
Meas. Tech.
ChEMBL_505703 (CHEMBL944465)
IC50
2187±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:
BDBM50269973
Synonyms:
Ala-Val-Ala-Glu-lle-Gln-Leu-Nle-His-Gln-Har-Ala-Lys-Trp-Tyr | CHEMBL499651
Type:
Small organic molecule
Emp. Form.:
C86H135N25O20
Mol. Mass.:
1839.1476
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@H](C)NC(=O)[C@@H](NC(=O)[C@H](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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:96.96,47.48,25.25,79.79,8.12,60.59,38.38,119.121,wD:16.21,91.92,53.53,43.43,70.70,4.4,105.105,29.34,(16.87,-8.93,;15.54,-8.19,;15.51,-6.66,;14.17,-5.91,;14.15,-4.38,;12.85,-3.57,;11.49,-4.29,;11.5,-5.84,;10.22,-3.42,;10.22,-1.88,;11.55,-1.11,;11.56,.43,;12.88,-1.88,;9,-4.32,;7.64,-3.6,;7.64,-2.05,;6.36,-4.47,;6.37,-6.01,;7.7,-6.78,;7.7,-8.31,;6.37,-9.09,;9.03,-9.09,;5.16,-3.57,;3.79,-4.31,;3.8,-5.86,;2.51,-3.44,;1.3,-4.34,;-.05,-3.62,;-.05,-2.07,;-1.33,-4.48,;-1.33,-6.02,;0,-6.8,;0,-8.33,;-1.32,-9.11,;1.34,-9.11,;-2.54,-3.59,;-3.9,-4.32,;-3.89,-5.86,;-5.17,-3.45,;-5.17,-1.91,;-6.39,-4.33,;-7.74,-3.6,;-7.74,-2.06,;-9.03,-4.47,;-10.24,-3.58,;-11.6,-4.31,;-11.59,-5.85,;-12.89,-3.44,;-12.89,-1.9,;-14.09,-4.33,;-9.03,-6.02,;-7.7,-6.79,;-10.36,-6.79,;2.51,-1.9,;3.85,-1.13,;1.18,-1.12,;1.16,.42,;15.34,-3.59,;15.35,-2.04,;16.7,-4.32,;17.92,-3.43,;17.92,-1.89,;19.25,-1.11,;20.72,-1.6,;21.63,-.37,;20.75,.89,;19.27,.43,;19.2,-4.3,;19.21,-5.84,;20.56,-3.57,;21.77,-4.46,;21.77,-6,;23.1,-6.78,;23.1,-8.31,;21.78,-9.08,;24.45,-9.08,;23.05,-3.59,;23.06,-2.05,;24.42,-4.32,;25.64,-3.43,;25.64,-1.89,;26.97,-1.11,;26.97,.43,;28.3,1.19,;28.3,2.72,;29.63,3.49,;29.63,5.02,;30.95,2.72,;26.91,-4.3,;26.92,-5.84,;28.27,-3.57,;29.48,-4.47,;29.48,-6.01,;30.76,-3.6,;30.77,-2.05,;32.13,-4.33,;33.34,-3.44,;33.34,-1.89,;34.68,-1.12,;34.68,.42,;36.01,1.18,;36.01,2.72,;34.62,-4.3,;34.63,-5.85,;35.98,-3.57,;37.2,-4.46,;37.21,-6,;38.53,-6.78,;40.03,-6.44,;40.82,-7.75,;39.8,-8.91,;40,-10.44,;38.76,-11.36,;37.35,-10.75,;37.16,-9.24,;38.4,-8.3,;38.48,-3.59,;38.48,-2.04,;39.83,-4.31,;41.13,-3.51,;41.08,-1.97,;42.38,-1.17,;43.73,-1.9,;45.03,-1.09,;44.98,.44,;46.28,1.25,;43.62,1.16,;42.33,.35,;42.48,-4.23,;43.79,-3.42,;42.53,-5.76,)|
Structure:
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