Reaction Details Report a problem with these data
Target
Calcitonin gene-related peptide type 1 receptor
Ligand
BDBM50450408
Substrate
n/a
Meas. Tech.
ChEMBL_42605 (CHEMBL654170)
IC50
4±n/a nM
Citation
 Koskinen, AM; Valo, T; Vihavainen, S; Hakala, JM Synthesis of -helix substituted analogs of calcitonin gene-related peptide Bioorg Med Chem Lett 5:573-578 (1995)    Article 
Target
Name:
Calcitonin gene-related peptide type 1 receptor
Synonyms:
Adrenomedullin receptor AM1; CALCRL/RAMP2 | CALCRL | CALRL_HUMAN | CGRP type 1 receptor | CGRP type 1 receptor mRNA | CGRPR | Calcitonin gene-related peptide (CGRP) receptor | Calcitonin gene-related peptide 1 (CGRP) | Calcitonin receptor-like receptor | Calcitonin receptor-like receptor (CLR) | Human CL receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
52980.45
Organism:
Homo sapiens (Human)
Description:
Q16602
Residue:
461
Sequence:
MEKKCTLYFLVLLPFFMILVTAELEESPEDSIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVNTHEKVKTALNLFYLTIIGHGLSIASLLISLGIFFYFKSLSCQRITLHKNLFFSFVCNSVVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLIPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLIPWRPEGKIAEEVYDYIMHILMHFQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNSFSNSEALRSASYTVSTISDGPGYSHDCPSEHLNGKSIHDIENVLLKPENLYN
  
Inhibitor
Name:
BDBM50450408
Synonyms:
CHEMBL2369742
Type:
Small organic molecule
Emp. Form.:
C143H234N46O42S2
Mol. Mass.:
3333.801
SMILES:
CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:176.178,172.175,119.119,65.68,51.58,84.89,135.135,151.151,183.185,36.43,222.224,208.210,98.100,177.181,75.76,wD:80.81,71.72,162.163,61.62,47.47,32.32,15.17,92.95,143.143,202.204,126.126,21.28,191.193,3.3,104.106,101.103,217.220,(29.6,-19.26,;31.05,-19.81,;32.25,-18.87,;31.27,-21.34,;32.7,-21.9,;33.91,-20.93,;33.66,-19.42,;35.33,-21.51,;36.52,-20.55,;36.3,-19.01,;34.77,-19.16,;36.96,-17.62,;36.07,-16.37,;36.71,-14.99,;38.25,-14.85,;35.85,-13.72,;34.3,-13.86,;33.66,-15.24,;36.48,-12.32,;36.87,-10.12,;38.39,-10.46,;36.42,-8.66,;34.94,-8.59,;33.5,-9.14,;32.08,-8.5,;30.83,-9.43,;29.29,-9.45,;28.52,-8.13,;28.55,-10.81,;37.47,-7.53,;37.02,-6.05,;38.05,-4.95,;35.53,-5.73,;35.04,-4.29,;33.56,-3.95,;32.53,-5.08,;33.11,-2.49,;34.16,-1.33,;35.65,-1.7,;36.68,-.56,;38.21,-.78,;39.25,.34,;40.75,-.01,;38.8,1.82,;31.63,-2.13,;30.41,-1.14,;30.66,.39,;28.96,-1.71,;27.75,-.74,;26.3,-1.3,;26.04,-2.81,;25.1,-.29,;25.33,1.24,;26.24,2.5,;27.8,2.47,;28.29,3.91,;27.04,4.87,;25.79,3.97,;23.63,-.87,;22.43,.15,;22.67,1.66,;20.97,-.45,;19.74,.57,;18.3,-.01,;18.04,-1.55,;17.1,1,;17.33,2.53,;18.78,3.07,;15.65,.44,;14.44,1.44,;14.69,2.95,;12.98,.84,;11.77,1.85,;10.33,1.31,;10.07,-.27,;9.11,2.28,;9.35,3.81,;7.65,1.72,;6.44,2.7,;6.7,4.23,;4.99,2.14,;3.79,3.14,;2.32,2.59,;2.07,1.02,;1.12,3.57,;1.36,5.1,;2.42,6.22,;3.95,5.84,;1.97,7.7,;-.34,3.01,;-1.54,3.99,;-1.31,5.52,;-3.01,3.43,;-3.25,1.89,;-2.05,.92,;-4.21,4.4,;-5.66,3.86,;-5.9,2.3,;-6.87,4.87,;-6.61,6.38,;-8.32,4.3,;4.74,.6,;3.29,.05,;5.95,-.36,;12.74,-.69,;11.28,-1.22,;13.95,-1.65,;20.73,-1.97,;21.93,-2.94,;19.26,-2.51,;28.71,-3.26,;27.29,-3.8,;29.92,-4.22,;34.37,-6.47,;32.76,-6.31,;33.73,-7.92,;30.06,-22.3,;30.29,-23.83,;28.64,-21.74,;27.43,-22.7,;27.65,-24.23,;26.46,-25.18,;29.1,-24.78,;25.98,-22.14,;25.75,-20.61,;24.79,-23.11,;23.38,-22.54,;23.12,-21.02,;21.7,-20.45,;21.47,-18.94,;20.03,-18.38,;19.8,-16.85,;22.15,-23.5,;22.38,-25.02,;20.73,-22.93,;19.52,-23.89,;19.77,-25.43,;19.29,-26.91,;17.81,-27.23,;20.34,-28.03,;18.09,-23.34,;17.85,-21.82,;16.88,-24.31,;15.47,-23.75,;15.23,-22.22,;14.37,-20.93,;12.83,-21.03,;15.05,-19.57,;14.27,-24.72,;14.47,-26.27,;12.82,-24.15,;11.61,-25.11,;11.86,-26.62,;11.28,-28.07,;10.09,-29.03,;10.33,-30.54,;11.74,-31.12,;12.95,-30.15,;12.71,-28.62,;10.19,-24.53,;9.94,-23.02,;8.98,-25.5,;7.55,-24.95,;7.31,-23.41,;5.89,-22.86,;8.53,-22.47,;6.36,-25.92,;6.59,-27.43,;4.93,-25.34,;4.53,-23.86,;3,-23.76,;2.44,-25.2,;3.61,-26.17,;3.54,-27.72,;4.82,-28.58,;2.13,-28.42,;1.68,-29.87,;2.7,-31.01,;4.19,-30.7,;2.23,-32.44,;.17,-30.18,;-.31,-31.63,;-1.5,-29.77,;-2.5,-28.64,;-3.99,-28.93,;-5.5,-28.6,;-5.97,-27.14,;-6.51,-29.74,;-1.98,-27.2,;-.48,-26.91,;-2.98,-26.03,;-2.47,-24.6,;-.99,-24.31,;-.48,-22.86,;.01,-25.47,;-3.49,-23.44,;-4.97,-23.73,;-2.98,-21.99,;-3.97,-20.84,;-3.47,-19.41,;-1.98,-19.12,;-4.47,-18.26,;-3.97,-16.81,;-2.46,-16.53,;-1.98,-15.07,;-4.97,-15.65,;-6.48,-15.92,;-4.46,-14.21,;-5.46,-13.05,;-6.96,-13.32,;-7.96,-12.18,;-9.47,-12.45,;-10.47,-11.32,;-11.98,-11.61,;-4.97,-11.58,;-3.46,-11.32,;-5.97,-10.46,;-5.45,-9.01,;-3.95,-8.72,;-6.45,-7.85,;-8.31,-8.21,;-5.95,-6.41,;-6.96,-5.25,;-8.45,-5.54,;-9.92,-5.06,;-9.42,-3.61,;-10.43,-2.45,;-11.95,-2.74,;-12.43,-4.19,;-11.43,-5.35,;-6.45,-3.8,;-7.45,-2.67,;-4.94,-3.54,)|
Structure:
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