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GLASS

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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	CHEMBL2203713
Molecular formula	C18H22N4S
IUPAC name	N'-(1-piperidin-4-yl-2,3-dihydroindol-5-yl)thiophene-2-carboximidamide
Molecular weight	326.462
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.9
Synonyms	SCHEMBL2777995
Inchi Key	BLZNLOLTHDUEOL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H22N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,11-12,15,20H,5-10H2,(H2,19,21)
PubChem CID	25014630
ChEMBL	CHEMBL2203713
IUPHAR	N/A
BindingDB	50401271
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	-17.0 %	PMID22840695	ChEMBL

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