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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	CHEMBL96114
Molecular formula	C32H32N4O4
IUPAC name	(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-oxo-5-phenyl-1-(3-phenylpropyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
Molecular weight	536.632
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	2.7
Synonyms	(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(3-phenyl-propyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid BDBM50146669
Inchi Key	AXVBSGVXXMZTEC-PPTMTGTBSA-N
Inchi ID	InChI=1S/C32H32N4O4/c1-22-20-23(2)35-31(34-22)40-29(30(38)39)32(25-15-7-4-8-16-25)26-17-9-10-18-27(26)36(28(37)21-33-32)19-11-14-24-12-5-3-6-13-24/h3-10,12-13,15-18,20,29,33H,11,14,19,21H2,1-2H3,(H,38,39)/t29-,32+/m1/s1
PubChem CID	11410074
ChEMBL	CHEMBL96114
IUPHAR	N/A
BindingDB	50146669
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	18.3 nM	PMID15139756	BindingDB,ChEMBL

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