Reaction Details Report a problem with these data
Target
Parathyroid hormone/parathyroid hormone-related peptide receptor
Ligand
BDBM50269977
Substrate
n/a
Meas. Tech.
ChEMBL_505703 (CHEMBL944465)
IC50
98.2±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:
BDBM50269977
Synonyms:
Aib-Val-Aib-Glu-lle-Gln-Leu-Nle-His-Gln-Arg-Ala-Lys-Tyr-Fly | CHEMBL525069
Type:
Small organic molecule
Emp. Form.:
C102H149N25O24
Mol. Mass.:
2109.4276
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](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(N)=O |r,wU:62.61,8.12,97.97,81.81,25.25,118.119,wD:55.55,106.106,4.4,44.44,29.34,16.21,92.93,72.72,(16.67,-31.38,;15.33,-30.63,;15.31,-29.09,;13.97,-28.35,;13.94,-26.81,;12.64,-26,;11.27,-26.72,;11.28,-28.28,;10,-25.85,;10,-24.31,;11.34,-23.53,;11.34,-21.99,;12.67,-24.31,;8.78,-26.75,;7.41,-26.03,;7.42,-24.48,;6.13,-26.9,;6.14,-28.44,;7.47,-29.22,;7.47,-30.76,;6.14,-31.53,;8.8,-31.53,;4.92,-26,;3.55,-26.74,;3.56,-28.29,;2.27,-25.87,;1.05,-26.77,;-.3,-26.05,;-.3,-24.49,;-1.58,-26.92,;-1.58,-28.46,;-.25,-29.24,;-.25,-30.77,;-1.58,-31.56,;1.09,-31.56,;-2.8,-26.02,;-4.15,-26.75,;-4.15,-28.3,;-5.43,-25.88,;-4.62,-24.58,;-6.27,-27.16,;-6.75,-25.13,;-6.78,-23.59,;-5.43,-22.83,;-8.17,-22.89,;-8.18,-21.39,;-9.57,-20.73,;-10.82,-21.65,;-9.58,-19.19,;-8.04,-19.18,;-11.11,-19.21,;-9.6,-17.65,;-9.53,-23.66,;-9.53,-25.2,;-10.85,-22.88,;2.27,-24.33,;3.61,-23.55,;.93,-23.55,;.92,-22,;15.13,-26.02,;15.15,-24.47,;16.5,-26.75,;17.72,-25.86,;17.72,-24.31,;19.06,-23.53,;20.53,-24.03,;21.45,-22.79,;20.56,-21.53,;19.07,-21.99,;19.01,-26.73,;19.01,-28.28,;20.37,-26,;21.59,-26.89,;21.59,-28.44,;22.92,-29.21,;22.92,-30.75,;21.59,-31.53,;24.27,-31.53,;22.87,-26.02,;22.88,-24.47,;24.24,-26.75,;25.46,-25.86,;25.46,-24.31,;26.8,-23.54,;26.8,-21.99,;28.13,-21.23,;28.13,-19.69,;29.46,-18.92,;26.8,-18.92,;26.74,-26.73,;26.74,-28.28,;28.1,-26,;29.31,-26.9,;29.31,-28.44,;30.6,-26.03,;30.6,-24.48,;31.97,-26.76,;33.19,-25.87,;33.19,-24.32,;34.53,-23.54,;34.53,-22,;35.86,-21.23,;35.86,-19.69,;34.47,-26.74,;34.48,-28.29,;35.83,-26,;37.18,-26.73,;37.21,-28.27,;38.56,-29.01,;38.58,-30.54,;39.93,-31.28,;41.24,-30.49,;42.59,-31.23,;41.2,-28.95,;39.86,-28.21,;38.49,-25.94,;38.46,-24.4,;39.84,-26.67,;41.16,-25.89,;41.15,-24.36,;39.82,-23.6,;39.81,-22.06,;38.48,-21.3,;38.45,-19.76,;39.76,-18.97,;41.1,-19.72,;39.72,-17.44,;38.19,-17.47,;37.4,-16.15,;38.14,-14.8,;39.68,-14.78,;40.47,-16.1,;41.99,-16.08,;42.74,-14.73,;41.96,-13.41,;42.71,-12.07,;44.25,-12.05,;44.99,-10.71,;45.04,-13.36,;44.3,-14.71,;45.1,-16.03,;44.33,-17.38,;45.12,-18.7,;44.36,-20.05,;45.15,-21.37,;42.82,-20.07,;42.04,-18.74,;42.79,-17.4,;42.5,-26.65,;42.51,-28.19,;43.83,-25.88,)|
Structure:
Search PDB for entries with ligand similarity: