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GPCR

Name	Orexin receptor type 1
Species	Homo sapiens (Human)
Gene	HCRTR1
Synonym	hypocretin receptor 1 OX1R Ox1-R OX1 receptor Ox-1-R orexin receptor type 1 Hctr1 hypocretin (orexin) receptor 1 Hypocretin receptor type 1 [ Show all ]
Disease	Insomnia Sleep disorders; Insomnia; Substance dependence Sleep disorders; Insomnia
Length	425
Amino acid sequence	MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
UniProt	O43613
Protein Data Bank	4zjc, 4zj8
GPCR-HGmod model	O43613
3D structure model	This structure is from PDB ID 4zjc.
BioLiP	BL0339163, BL0339164
Therapeutic Target Database	T73482
ChEMBL	CHEMBL5113
IUPHAR	321
DrugBank	BE0005864

Ligand

Name	MLS001223988
Molecular formula	C22H28N2O4S
IUPAC name	N-(3,5-dimethylphenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
Molecular weight	416.536
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.5
Synonyms	AKOS000792986 BDBM79931 N-(3,5-dimethylphenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide cid_3228462 SMR000602332 AKOS030481864 N-(3,5-dimethylphenyl)-1-(4-ethoxyphenyl)sulfonyl-3-piperidinecarboxamide N-(3,5-dimethylphenyl)-1-p-phenetylsulfonyl-nipecotamide AC1MLTS7 HMS2917B19 ASN 07441754 N-(3,5-dimethylphenyl)-1-(4-ethoxyphenyl)sulfonyl-piperidine-3-carboxamide 1-(4-Ethoxy-benzenesulfonyl)-piperidine-3-carboxylic acid (3,5-dimethyl-phenyl)-amide CHEMBL1501952 REGID_FOR_CID_3228462 [ Show all ]
Inchi Key	AFLCBYWOVUOJFP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N2O4S/c1-4-28-20-7-9-21(10-8-20)29(26,27)24-11-5-6-18(15-24)22(25)23-19-13-16(2)12-17(3)14-19/h7-10,12-14,18H,4-6,11,15H2,1-3H3,(H,23,25)
PubChem CID	3228462
ChEMBL	CHEMBL1501952
IUPHAR	N/A
BindingDB	79931
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<49747.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	438.37 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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