Reaction Details Report a problem with these data
Target
Calcitonin gene-related peptide type 1 receptor
Ligand
BDBM50000745
Substrate
n/a
Meas. Tech.
ChEBML_42602
IC50
21.9±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:
CALRL_RAT | Calcitonin-gene-related peptide receptor; CALCRL/RAMP1 | Calcrl | Cgrpr
Type:
PROTEIN
Mol. Mass.:
53330.91
Organism:
Rattus norvegicus
Description:
ChEMBL_1457286
Residue:
464
Sequence:
MMDKKCTLCFLFLLLLNMALIAAESEEGANQTDLGVTRNKIMTAQYECYQKIMQDPIQQGEGLYCNRTWDGWLCWNDVAAGTESMQYCPDYFQDFDPSEKVTKICDQDGNWFRHPDSNRTWTNYTLCNNSTHEKVKTALNLFYLTIIGHGLSIASLIISLIIFFYFKSLSCQRITLHKNLFFSFVCNSIVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLLPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLFPWRPEGKVAEEVYDYVMHILMHYQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNGFSHSDALRSASYTVSTISDVQGYSHDCPTEHLNGKSIQDIENVALKPEKMYDLVM
  
Inhibitor
Name:
BDBM50000745
Synonyms:
CHEMBL2369465 | [Val-Thr-His-Arg-Leu-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] hCG
Type:
Small organic molecule
Emp. Form.:
C136H223N41O38
Mol. Mass.:
3040.4777
SMILES:
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](N)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](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:40.41,101.101,63.63,80.80,117.117,133.133,165.167,204.206,4.4,190.192,49.51,25.25,12.12,wD:158.160,154.157,144.145,30.37,125.125,184.186,55.55,17.21,108.108,69.69,173.175,94.94,44.45,159.163,199.202,(-28.42,-4.51,;-29.85,-3.75,;-29.9,-2.36,;-31.16,-4.54,;-31.18,-5.99,;-32.6,-6.69,;-33.98,-6.03,;-33.97,-4.54,;-35.37,-6.75,;-36.78,-6.05,;-38.1,-6.78,;-38.07,-8.26,;-39.55,-6.03,;-39.56,-4.66,;-40.86,-6.79,;-42.33,-6.1,;-42.35,-4.66,;-43.7,-6.8,;-43.68,-8.31,;-42.23,-8.99,;-40.89,-8.27,;-42.21,-10.45,;-45.08,-6.15,;-46.47,-6.87,;-46.45,-8.34,;-47.86,-6.17,;-47.89,-4.7,;-49.23,-6.92,;-50.68,-6.17,;-50.72,-4.75,;-52.03,-6.94,;-52.03,-8.38,;-52.87,-9.61,;-52.23,-11.01,;-53.45,-11.94,;-54.77,-11.17,;-54.43,-9.76,;-53.45,-6.24,;-54.8,-6.96,;-54.8,-8.38,;-56.26,-6.27,;-57.58,-6.98,;-59.04,-6.31,;-59.08,-4.85,;-60.41,-7.03,;-61.83,-6.31,;-60.38,-8.45,;-58.97,-9.17,;-61.73,-9.2,;-56.29,-4.84,;-57.68,-4.12,;-54.91,-4.06,;-29.84,-6.69,;-29.79,-8.2,;-28.37,-5.96,;-26.95,-6.66,;-26.95,-8.1,;-25.55,-8.86,;-25.53,-10.26,;-24.16,-8.08,;-25.64,-5.94,;-25.6,-4.47,;-24.2,-6.65,;-22.85,-5.93,;-22.88,-4.43,;-21.5,-3.71,;-21.44,-6.57,;-21.39,-8.06,;-20.06,-5.82,;-18.67,-6.58,;-18.62,-8.03,;-17.18,-8.75,;-17.16,-10.18,;-15.81,-10.89,;-15.76,-12.36,;-14.34,-13.11,;-17.08,-13.11,;-17.25,-5.82,;-17.3,-4.36,;-15.88,-6.52,;-14.47,-5.82,;-14.53,-4.35,;-13.11,-3.64,;-13.06,-6.52,;-13.03,-7.96,;-11.69,-5.78,;-10.3,-6.5,;-8.96,-5.73,;-8.95,-4.33,;-7.51,-6.47,;-6.1,-5.75,;-4.7,-6.42,;-4.72,-7.91,;-3.34,-5.7,;-1.92,-6.43,;-1.92,-7.86,;-.5,-8.56,;-3.25,-8.59,;-.57,-5.65,;-.6,-4.22,;.87,-6.41,;2.23,-5.63,;2.19,-4.2,;3.54,-3.45,;.78,-3.45,;3.64,-6.36,;3.68,-7.78,;4.98,-5.64,;6.38,-6.34,;6.38,-7.83,;7.76,-8.52,;7.77,-10.01,;9.11,-10.76,;9.11,-12.22,;7.78,-5.64,;7.78,-4.14,;9.12,-6.35,;10.52,-5.65,;10.52,-4.15,;11.9,-3.45,;11.98,-1.92,;13.2,-4.29,;11.9,-6.36,;11.9,-7.84,;13.27,-5.66,;14.68,-6.38,;14.67,-7.85,;16.02,-8.55,;16.08,-10.08,;17.31,-7.73,;16.02,-5.66,;16.03,-4.17,;17.48,-6.41,;18.8,-5.68,;18.8,-4.17,;19.19,-2.68,;20.68,-2.28,;21.06,-.79,;19.97,.29,;18.48,-.12,;18.09,-1.61,;20.2,-6.41,;20.2,-7.87,;21.6,-5.68,;23,-6.42,;23,-7.87,;21.59,-8.57,;24.34,-8.62,;24.34,-5.7,;24.34,-4.2,;25.74,-6.43,;25.88,-7.89,;27.49,-8.22,;28.28,-6.92,;27.23,-5.85,;27.53,-4.38,;26.35,-3.38,;29.07,-3.93,;30.55,-4.49,;30.78,-5.89,;29.57,-6.85,;32.29,-6.43,;31.81,-3.54,;31.53,-2.13,;33.3,-4.06,;34.54,-3.15,;34.21,-1.68,;35.04,-.43,;34.23,.84,;36.62,-.4,;35.99,-3.66,;36.25,-5.12,;37.26,-2.72,;38.77,-3.21,;39,-4.68,;40.49,-5.21,;37.79,-5.66,;39.98,-2.33,;39.69,-.87,;41.49,-2.85,;42.7,-1.91,;44.21,-2.42,;44.47,-3.87,;45.45,-1.51,;46.96,-2.06,;47.17,-3.43,;48.7,-3.98,;48.19,-1.12,;47.88,.34,;49.68,-1.65,;50.91,-.66,;50.64,.79,;51.8,1.78,;51.52,3.3,;52.7,4.3,;52.42,5.81,;52.4,-1.17,;52.61,-2.64,;53.65,-.26,;55.1,-.78,;55.4,-2.26,;56.34,.16,;56.1,1.67,;57.85,-.44,;59.1,.53,;58.8,2.06,;59.2,3.55,;60.69,3.95,;61.08,5.44,;59.99,6.53,;58.5,6.11,;58.1,4.63,;60.55,.04,;61.78,.99,;60.8,-1.43,)|
Structure:
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