Reaction Details Report a problem with these data
Target
Calcitonin gene-related peptide type 1 receptor
Ligand
BDBM50000749
Substrate
n/a
Meas. Tech.
ChEBML_42601
IC50
8.00±n/a nM
Citation
 Mimeault, M; Quirion, R; Dumont, Y; St-Pierre, S; Fournier, A Structure-activity study of hCGRP8-37, a calcitonin gene-related peptide receptor antagonist. J Med Chem 35:2163-8 (1992) [PubMed]  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:
BDBM50000749
Synonyms:
CHEMBL2369458 | [Val-Thr-His-Arg-Ala-Ala-Gly-Leu-Leu-Ser-Arg-Ser-Gly-Gly-Val-Val-Lys-Asn-Asn-Phe-Val-Pro-Thr-Asn-Val-Gly-Ser-Lys-Ala-Phe-NH2] hC
Type:
Small organic molecule
Emp. Form.:
C138H228N44O37
Mol. Mass.:
3095.5595
SMILES:
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)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](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:105.105,67.67,84.84,121.121,137.137,169.171,25.32,208.210,4.4,194.196,46.47,12.12,wD:162.164,158.161,148.149,129.129,188.190,36.43,59.59,17.21,112.112,73.73,177.179,98.98,51.52,163.167,203.206,(-30.26,-3.34,;-30.21,-4.74,;-28.79,-5.51,;-31.53,-5.53,;-31.54,-6.99,;-32.98,-7.67,;-34.36,-7.02,;-34.34,-5.53,;-35.76,-7.74,;-37.16,-7.05,;-38.48,-7.77,;-38.46,-9.26,;-39.93,-7.04,;-39.94,-5.66,;-41.26,-7.79,;-42.72,-7.11,;-42.75,-5.65,;-44.1,-7.81,;-44.08,-9.31,;-42.61,-10,;-41.27,-9.28,;-42.6,-11.45,;-45.47,-7.14,;-46.87,-7.88,;-46.85,-9.35,;-48.25,-7.18,;-48.29,-5.69,;-46.91,-4.97,;-46.97,-3.53,;-45.57,-2.78,;-45.61,-1.29,;-44.19,-.57,;-47.06,-.59,;-49.62,-7.92,;-51.08,-7.16,;-51.11,-5.74,;-52.44,-7.93,;-52.44,-9.38,;-53.28,-10.61,;-52.63,-12.01,;-53.86,-12.96,;-55.17,-12.17,;-54.84,-10.77,;-53.86,-7.23,;-55.22,-7.95,;-55.22,-9.39,;-56.66,-7.26,;-56.71,-5.72,;-57.99,-7.98,;-59.45,-7.3,;-59.5,-5.83,;-60.82,-8.02,;-62.25,-7.3,;-60.81,-9.46,;-62.15,-10.21,;-59.38,-10.18,;-30.2,-7.69,;-30.16,-9.19,;-28.74,-6.97,;-27.31,-7.67,;-27.32,-9.1,;-25.9,-9.87,;-25.88,-11.26,;-24.52,-9.07,;-25.99,-6.94,;-25.97,-5.46,;-24.55,-7.65,;-23.2,-6.93,;-23.23,-5.41,;-21.84,-4.69,;-21.79,-7.57,;-21.75,-9.07,;-20.4,-6.83,;-19.02,-7.58,;-18.98,-9.03,;-17.53,-9.75,;-17.51,-11.17,;-16.16,-11.89,;-16.09,-13.38,;-14.68,-14.11,;-17.42,-14.12,;-17.59,-6.81,;-17.65,-5.34,;-16.2,-7.51,;-14.81,-6.81,;-14.85,-5.34,;-13.45,-4.64,;-13.41,-7.51,;-13.36,-8.96,;-12.03,-6.77,;-10.62,-7.5,;-9.29,-6.73,;-9.28,-5.32,;-7.85,-7.47,;-6.42,-6.74,;-5.03,-7.42,;-5.03,-8.91,;-3.67,-6.7,;-2.24,-7.42,;-2.25,-8.86,;-.83,-9.56,;-3.57,-9.6,;-.9,-6.65,;-.91,-5.22,;.56,-7.4,;1.92,-6.63,;1.87,-5.18,;3.22,-4.44,;.45,-4.44,;3.32,-7.35,;3.36,-8.79,;4.67,-6.63,;6.07,-7.34,;6.07,-8.82,;7.46,-9.53,;7.47,-11.01,;8.79,-11.77,;8.79,-13.24,;7.47,-6.64,;7.48,-5.13,;8.82,-7.35,;10.22,-6.65,;10.23,-5.15,;11.61,-4.44,;11.68,-2.91,;12.9,-5.27,;11.59,-7.36,;11.61,-8.84,;12.97,-6.65,;14.39,-7.37,;14.36,-8.86,;15.73,-9.55,;15.78,-11.09,;17.02,-8.74,;15.73,-6.67,;15.74,-5.16,;17.18,-7.4,;18.51,-6.67,;18.51,-5.17,;19.26,-3.83,;20.81,-3.82,;21.56,-2.48,;20.77,-1.15,;19.23,-1.17,;18.49,-2.52,;19.91,-7.41,;19.91,-8.86,;21.31,-6.67,;22.71,-7.42,;22.71,-8.88,;24.06,-9.61,;21.31,-9.58,;24.06,-6.7,;24.07,-5.18,;25.47,-7.42,;25.6,-8.89,;27.22,-9.21,;28,-7.92,;26.95,-6.84,;27.25,-5.38,;26.08,-4.38,;28.8,-4.93,;30.28,-5.48,;30.51,-6.88,;29.3,-7.84,;32.03,-7.42,;31.55,-4.53,;31.26,-3.12,;33.03,-5.04,;34.28,-4.13,;33.95,-2.68,;34.78,-1.41,;33.96,-.15,;36.36,-1.4,;35.73,-4.65,;35.99,-6.11,;37.01,-3.71,;38.51,-4.2,;38.76,-5.69,;37.53,-6.67,;40.23,-6.21,;39.73,-3.32,;39.43,-1.86,;41.23,-3.83,;42.46,-2.9,;43.96,-3.41,;44.23,-4.87,;45.21,-2.5,;46.71,-3.04,;46.94,-4.41,;48.47,-4.97,;47.95,-2.11,;47.64,-.64,;49.44,-2.64,;50.67,-1.64,;50.39,-.19,;51.57,.81,;51.29,2.32,;52.47,3.31,;52.19,4.82,;52.16,-2.17,;52.39,-3.62,;53.42,-1.24,;54.87,-1.77,;55.17,-3.25,;56.12,-.84,;55.88,.69,;57.62,-1.43,;58.87,-.47,;58.57,1.09,;58.97,2.58,;57.87,3.65,;58.27,5.14,;59.76,5.56,;60.86,4.47,;60.46,2.98,;60.32,-.96,;61.57,.02,;60.59,-2.41,)|
Structure:
Search PDB for entries with ligand similarity: