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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Endothelin receptor type B
Species	Homo sapiens (Human)
Gene	EDNRB
Synonym	endothelin B receptor HSCR2 HSCR ETB receptor ET-BR ET-B Endothelin receptor non-selective type [ Show all ]
Disease	Arrhythmia Hypertension Pulmonary arterial hypertension Solid tumours Cancer Cardiovascular disorder [ Show all ]
Length	442
Amino acid sequence	MQPPPSLCGRALVALVLACGLSRIWGEERGFPPDRATPLLQTAEIMTPPTKTLWPKGSNASLARSLAPAEVPKGDRTAGSPPRTISPPPCQGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIVIDIPINVYKLLAEDWPFGAEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAIGFDIITMDYKGSYLRICLLHPVQKTAFMQFYKTAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKKSGMQIALNDHLKQRREVAKTVFCLVLVFALCWLPLHLSRILKLTLYNQNDPNRCELLSFLLVLDYIGINMASLNSCINPIALYLVSKRFKNCFKSCLCCWCQSFEEKQSLEEKQSCLKFKANDHGYDNFRSSNKYSSS
UniProt	P24530
Protein Data Bank	6igl, 6igk, 5xpr, 5x93
GPCR-HGmod model	P24530
3D structure model	This structure is from PDB ID 6igl.
BioLiP	BL0388813, BL0433639, BL0433638, BL0388896, BL0388814
Therapeutic Target Database	T92828
ChEMBL	CHEMBL1785
IUPHAR	220
DrugBank	BE0000043

Ligand

Name	CHEMBL450628
Molecular formula	C27H31N5O4
IUPAC name	(2S)-2-[(5S)-1-[2-(dimethylamino)ethyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid
Molecular weight	489.576
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	0.4
Synonyms	(S)-[(S)-1-(2-Dimethylamino-ethyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid BDBM50146645
Inchi Key	ARRVINKHLMOECL-SQHAQQRYSA-N
Inchi ID	InChI=1S/C27H31N5O4/c1-18-16-19(2)30-26(29-18)36-24(25(34)35)27(20-10-6-5-7-11-20)21-12-8-9-13-22(21)32(15-14-31(3)4)23(33)17-28-27/h5-13,16,24,28H,14-15,17H2,1-4H3,(H,34,35)/t24-,27+/m1/s1
PubChem CID	11752174
ChEMBL	CHEMBL450628
IUPHAR	N/A
BindingDB	50146645
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	1780.0 nM	PMID15139756	BindingDB,ChEMBL

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