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GPCR

Name	Kappa-type opioid receptor
Species	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

Ligand

Name	KUC105575N
Molecular formula	C21H18N4S
IUPAC name	2-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
Molecular weight	358.463
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.0
Synonyms	2-[4-(phenylmethyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine 2-[4-benzyl-5-(benzylthio)-1,2,4-triazol-3-yl]pyridine KSC-12-171-A3 ABVXSGQSIQXNHD-UHFFFAOYSA-N 2-[4-(phenylmethyl)-5-(phenylmethylthio)-1,2,4-triazol-3-yl]pyridine CHEMBL590844 2-[4-benzyl-5-(benzylthio)-4H-1,2,4-triazol-3-yl]pyridine 2-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine BDBM75413 2-[4-benzyl-5-(benzylsulfanyl)-4h-1,2,4-triazol-3-yl]pyridine cid_11462495 SCHEMBL3910198 [ Show all ]
Inchi Key	ABVXSGQSIQXNHD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H18N4S/c1-3-9-17(10-4-1)15-25-20(19-13-7-8-14-22-19)23-24-21(25)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
PubChem CID	11462495
ChEMBL	CHEMBL590844
IUPHAR	N/A
BindingDB	75413
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<20000.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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