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Target
Calcitonin gene-related peptide 1
Ligand
BDBM50246692
Substrate
n/a
Meas. Tech.
ChEMBL_556924 (CHEMBL954950)
IC50
0.580000±n/a nM
Citation
 Miranda, LP; Holder, JR; Shi, L; Bennett, B; Aral, J; Gegg, CV; Wright, M; Walker, K; Doellgast, G; Rogers, R; Li, H; Valladares, V; Salyers, K; Johnson, E; Wild, K Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor. J Med Chem 51:7889-97 (2008) [PubMed]  Article 
Target
Name:
Calcitonin gene-related peptide 1
Synonyms:
CALC1 | CALCA | CALCA_HUMAN | CGRP | Calcitonin gene-related peptide (CGRP alpha) | Calcitonin gene-related peptide 1
Type:
Enzyme
Mol. Mass.:
13902.80
Organism:
Homo sapiens (Human)
Description:
P06881
Residue:
128
Sequence:
MGFQKFSPFLALSILVLLQAGSLHAAPFRSALESSPADPATLSEDEARLLLAALVQDYVQMKASELEQEQEREGSRIIAQKRACDTATCVTHRLAGLLSRSGGVVKNNFVPTNVGSKAFGRRRRDLQA
  
Inhibitor
Name:
BDBM50246692
Synonyms:
Ac-WVTHRLAGLLS[Cit]SGGVVRKNFVPTDVGPFAF-NH2 | CHEMBL525589
Type:
Small organic molecule
Emp. Form.:
C159H245N45O40
Mol. Mass.:
3426.9241
SMILES:
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:184.188,213.219,228.235,50.51,117.119,131.133,78.80,151.153,36.43,185.191,199.203,17.21,92.94,wD:12.12,170.173,180.185,54.67,103.105,72.76,4.4,124.126,46.47,142.144,86.88,159.161,25.32,191.195,217.222,233.239,(17.62,-10.77,;17.61,-9.23,;18.94,-8.45,;16.27,-8.47,;16.26,-6.93,;14.91,-6.18,;13.58,-6.95,;13.58,-8.49,;12.24,-6.19,;10.91,-6.97,;9.6,-6.17,;9.59,-4.63,;8.26,-6.95,;8.27,-8.48,;6.91,-6.21,;5.58,-6.98,;5.58,-8.51,;4.24,-6.21,;4.23,-4.68,;5.56,-3.9,;5.56,-2.36,;6.9,-4.66,;2.91,-6.98,;1.58,-6.21,;1.57,-4.67,;.25,-6.98,;.25,-8.53,;1.59,-9.29,;1.6,-10.83,;2.91,-11.62,;2.95,-13.16,;1.59,-13.96,;4.29,-13.92,;-1.1,-6.24,;-2.44,-7.01,;-2.43,-8.55,;-3.77,-6.25,;-3.77,-4.7,;-2.45,-3.93,;-1.05,-4.54,;-.02,-3.4,;-.79,-2.08,;-2.29,-2.4,;-5.1,-7.03,;-6.42,-6.23,;-6.43,-4.69,;-7.75,-7.01,;-9.11,-6.27,;-10.44,-7.05,;-10.44,-8.59,;-11.79,-6.29,;-13.1,-7.06,;-14.45,-6.31,;-14.45,-4.77,;-15.76,-7.08,;-15.75,-8.62,;-17.08,-9.39,;-18.49,-8.78,;-19.5,-9.93,;-18.72,-11.25,;-19.18,-12.71,;-18.15,-13.84,;-16.65,-13.5,;-16.2,-12.04,;-17.24,-10.92,;-17.11,-6.32,;-17.11,-4.79,;-15.78,-4.01,;-18.44,-4.03,;-11.79,-4.75,;-10.46,-3.97,;-13.13,-3.99,;-7.74,-8.55,;-9.07,-9.33,;-6.44,-9.34,;17.6,-6.15,;17.59,-4.61,;18.92,-6.94,;20.25,-6.16,;20.24,-4.62,;21.57,-3.84,;21.57,-2.3,;22.91,-4.61,;21.59,-6.92,;21.59,-8.47,;22.92,-6.15,;24.27,-6.89,;24.28,-8.43,;25.6,-9.21,;25.6,-6.11,;25.6,-4.58,;26.93,-6.88,;28.26,-6.1,;28.25,-4.56,;29.58,-3.78,;29.58,-2.25,;30.91,-1.48,;30.91,.06,;29.57,.82,;32.25,.83,;29.6,-6.87,;29.61,-8.41,;30.93,-6.1,;32.29,-6.83,;32.3,-8.37,;33.61,-9.17,;33.62,-6.06,;33.61,-4.52,;34.94,-6.85,;36.26,-6.07,;37.6,-6.83,;37.61,-8.37,;38.94,-6.07,;40.29,-6.8,;41.62,-6.03,;41.62,-4.49,;42.94,-6.82,;44.27,-6.04,;44.26,-4.5,;45.59,-3.73,;42.92,-3.74,;45.6,-6.8,;45.61,-8.35,;46.94,-6.04,;48.29,-6.77,;48.3,-8.31,;49.64,-9.08,;46.98,-9.08,;49.63,-6,;49.62,-4.45,;50.95,-6.79,;52.27,-6,;52.27,-4.47,;53.6,-3.69,;53.59,-2.15,;54.91,-1.37,;54.9,.16,;56.23,.94,;53.57,.92,;53.61,-6.77,;53.62,-8.31,;54.95,-6.01,;56.3,-6.74,;56.3,-8.29,;57.64,-9.05,;57.65,-10.58,;58.98,-11.34,;58.99,-12.88,;57.62,-5.97,;57.62,-4.43,;58.94,-6.76,;60.27,-5.98,;60.26,-4.44,;61.59,-3.66,;62.91,-4.45,;61.59,-2.12,;61.61,-6.74,;61.61,-8.28,;62.94,-5.97,;64.29,-6.72,;64.29,-8.26,;65.63,-9.03,;66.98,-8.25,;68.3,-9.02,;68.3,-10.55,;66.96,-11.31,;65.63,-10.55,;65.63,-5.95,;65.63,-4.41,;66.96,-6.72,;68.29,-5.95,;69.62,-6.72,;69.62,-8.26,;70.96,-5.95,;68.29,-4.41,;66.96,-3.64,;69.66,-3.71,;71.04,-4.4,;72.12,-3.31,;71.43,-1.93,;69.9,-2.18,;68.81,-1.08,;67.33,-1.48,;69.22,.4,;68.12,1.49,;66.63,1.09,;66.23,-.4,;65.54,2.16,;68.52,2.98,;70.01,3.38,;67.42,4.05,;67.74,5.56,;69.21,6.04,;69.52,7.56,;68.36,8.57,;70.99,8.03,;66.59,6.58,;65.13,6.1,;66.91,8.09,;65.76,9.12,;64.3,8.65,;63.15,9.68,;63.98,7.13,;66.08,10.64,;67.54,11.1,;64.92,11.65,;65.25,13.16,;64.1,14.2,;62.64,13.71,;64.34,15.55,;63.28,16.66,;64.03,18,;65.53,17.72,;65.74,16.18,;67.09,15.47,;67.13,13.92,;68.41,16.27,;69.76,15.54,;69.81,14,;71.16,13.27,;72.47,14.06,;73.83,13.34,;73.87,11.8,;72.56,10.99,;71.21,11.73,;71.08,16.35,;71.04,17.89,;72.43,15.61,;73.74,16.42,;73.7,17.95,;75.09,15.68,;75.14,14.13,;76.4,16.48,;77.76,15.75,;77.8,14.2,;79.15,13.47,;80.46,14.28,;81.81,13.54,;81.85,12.01,;80.54,11.2,;79.2,11.94,;79.07,16.55,;80.42,15.82,;79.02,18.1,)|
Structure:
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