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GPCR

Name	Calcitonin gene-related peptide type 1 receptor
Species	Homo sapiens (Human)
Gene	CALCRL
Synonym	CRLR CLR (unofficial abbreviation in common use) CGRP type 1 receptor Calcitonin receptor-like receptor
Disease	Migraine; Cluster headaches Migraine
Length	461
Amino acid sequence	MEKKCTLNFLVLLPFFMILVTAELEESPEDSIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCNRTWDGWLCWNDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASNRTWTNYTQCNVNTHEKVKTALNLFYLTIIGHGLSIASLLISLGIFFYFKSLSCQRITLHKNLFFSFVCNSVVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLIPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLIPWRPEGKIAEEVYDYIMHILMHFQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNSFSNSEALRSASYTVSTISDGPGYSHDCPSEHLNGKSIHDIENVLLKPENLYN
UniProt	Q16602
Protein Data Bank	3n7r, 6e3y, 6d1u, 5v6y, 4rwg, 4rwf, 3n7s
GPCR-HGmod model	Q16602
3D structure model	This structure is from PDB ID 3n7r.
BioLiP	BL0314647, BL0314642, BL0314643,BL0314645,BL0314648, BL0314644,BL0314646,BL0314649, BL0403127,BL0403130,BL0403133,, BL0403128,BL0403131,BL0403134,, BL0403129,BL0403132,BL0403135,, BL0425957,BL0425959,BL0425961, BL0425958,BL0425960,BL0425962, BL0427207,BL0427208, BL0314641, BL0183084, BL0183083, BL0183080, BL0183079
Therapeutic Target Database	T32262
ChEMBL	CHEMBL3798
IUPHAR	N/A
DrugBank	BE0009009

Ligand

Name	Telcagepant
Molecular formula	C26H27F5N6O3
IUPAC name	N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
Molecular weight	566.533
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	3.0
Synonyms	781649-09-0 CGDZXLJGHVKVIE-DNVCBOLYSA-N DB12228 MK0974 N7R Telcagepant [USAN:INN] AN-16539 CS-0291 I14-16376 N-(6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxamide RL05027 ZINC28827350 4093AH BDBM50224431 D42O649ALL MK 0974 (Telcagepant) N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide AB0095020 GTPL703 N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide NCGC00378827-01 UNII-D42O649ALL API0006461 D09391 KB-78892 N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyri din-1-yl)piperidine-1-carboxamide SB19716 C26H27F5N6O3 MK-0974 N-[(3R,6S)-6-(2,3-Difluorophenyl)hexahydro-2-oxo-1-(2,2,2-trifluoroethyl)-1H-azepin-3-yl]-4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-1-piperidinecarboxamide Telcagepant (USAN) AKOS015900692 CHEMBL236593 HY-32709 N-((3R,6S)-6-(2,3-Difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)hexahydro-1H-azepin-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxamide QCR-140 W-5985 3n7r BCP07257 D0G5ME MK 0974 N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide SCHEMBL1198535 [ Show all ]
Inchi Key	CGDZXLJGHVKVIE-DNVCBOLYSA-N
Inchi ID	InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
PubChem CID	11319053
ChEMBL	CHEMBL236593
IUPHAR	N/A
BindingDB	50224431
DrugBank	DB12228
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	2.0 nM	PMID19818613, PMID21251825	BindingDB,ChEMBL
IC50	2.2 nM	PMID24960305, PMID17929795	BindingDB,ChEMBL
IC50	2.4 nM	PMID19577468	BindingDB,ChEMBL
IC50	11.0 nM	PMID19818613, PMID17929795, PMID21251825, PMID24960305, PMID19577468	BindingDB,ChEMBL
K	0.51 /min	PMID24960305	ChEMBL
Kd	1.9 nM	PMID24960305	BindingDB,ChEMBL
Kd	3.715 nM	PMID24960305	ChEMBL
Ki	0.77 nM	PMID24900761, PMID23632269, PMID24960305, PMID17929795	BindingDB,ChEMBL
Ki	0.77 nM	PMID24900761, PMID24960305, PMID23632269	BindingDB
Ki	0.8 nM	PMID19818613, PMID21251825, PMID19577468	BindingDB,ChEMBL
Ratio IC50	5.0 -	PMID17929795	ChEMBL
T1/2	0.02167 hr	PMID24960305	ChEMBL

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