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GLASS

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GPCR

Name	Extracellular calcium-sensing receptor
Species	Homo sapiens (Human)
Gene	CASR
Synonym	hCasR {ECO:0000303\|PubMed:27386547} GPRC2A extracellular calcium-sensing receptor Parathyroid cell calcium-sensing receptor 1 {ECO:0000303\|PubMed:8698326} PCaR1 {ECO:0000303\|PubMed:8698326} divalent cation-sensing receptor calcium-sensing receptor CaR CaR {ECO:0000303\|PubMed:7759551, ECO:0000303\|PubMed:8813042} CaS receptor CaSR [ Show all ]
Disease	Osteoporosis Cerebrovascular ischaemia Cardiovascular disease; Kidney disease Secondary hyperparathyroidism Myelodysplastic syndrome Hyperparathyroidism [ Show all ]
Length	1078
Amino acid sequence	MAFYSCCWVLLALTWHTSAYGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRWLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKIDSLNLDEFCNCSEHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFREFLKKVHPRKSVHNGFAKEFWEETFNCHLQEGAKGPLPVDTFLRGHEESGDRFSNSSTAFRPLCTGDENISSVETPYIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLLVFEAKIPTSFHRKWWGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPSRNTIEEVRCSTAAHAFKVAARATLRRSNVSRKRSSSLGGSTGSTPSSSISSKSNSEDPFPQPERQKQQQPLALTQQEQQQQPLTLPQQQRSQQQPRCKQKVIFGSGTVTFSLSFDEPQKNAMAHRNSTHQNSLEAQKSSDTLTRHEPLLPLQCGETDLDLTVQETGLQGPVGGDQRPEVEDPEELSPALVVSSSQSFVISGGGSTVTENVVNS
UniProt	P41180
Protein Data Bank	5k5t, 5k5s, 5fbk, 5fbh
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 5k5t.
BioLiP	BL0353424,BL0353430, BL0353434, BL0353425,BL0353426,BL0353427,, BL0349612,BL0349615, BL0349611,BL0349614, BL0349610,BL0349613, BL0349606,BL0349609, BL0349605,BL0349608, BL0349604,BL0349607
Therapeutic Target Database	T92076
ChEMBL	CHEMBL1878
IUPHAR	54
DrugBank	BE0000509

Ligand

Name	NPS-2143
Molecular formula	C24H25ClN2O2
IUPAC name	2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile
Molecular weight	408.926
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	5.0
Synonyms	EX-A017 NPS 2143 S14-2548 SW219455-1 2-CHLORO-6-[(2R)-3-[[1,1-DIMETHYL-2-(2-NAPHTHALENYL)ETHYL]AMINO]-2-HYDROXYPROPOXY]BENZONITRILE AB0033815 Benzonitrile, 2-chloro-6-((2R)-3-((1,1-dimethyl-2-(2-naphthalenyl)ethyl)amino)-2-hydroxypropoxy)- HY-10007 NPS-2143 (SB262470) SB-262470 X7586 (R)-2-chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile 2-Chloro-6-[(R)-3-(1,1-dimethyl-2-naphthalen-2-yl-ethylamino)-2-hydroxy-propoxy]-benzonitrile AKOS025401886 CHEMBL180672 MolPort-021-805-006 NPS2143 SB262470 [5-[[4-[[(2S)-2-Amino-1-oxopropyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester 2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile BCPP000077 FT-0774152 NPS 2143, SB262470 hydrochloride s2633 UNII-Z25PJ77W7V 2-chloro-6-[(2R)-3-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-2-hydroxy-propoxy]benzonitrile AC-26854 C24H25ClN2O2 KB-79558 NPS-2143 - SB-262470 SB-262470A Z25PJ77W7V 035N332 2-[(R)-2-Hydroxy-3-[1,1-dimethyl-2-(2-naphthyl)ethylamino]propoxy]-6-chlorobenzonitrile AN-16514 CS-0319 NCGC00344510-02 NPS2143, NPS 2143 , 284035-33-2 SCHEMBL13597018 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile BDBM50161093 DTXSID10426075 GTPL716 SB 262470 W-5312 (+)-NPS-2143 2-Chloro-6-[(2r)-3-[[1,1-dimethyl-2-(2-napthalenyl)ethyl]amino]-2-hydroxypropoxy]benzonitrile AC1OCFG2 LS-38661 NPS-2143(SB 262470A ) SB19556 ZINC3975668 2-Chloro-6-[((2R)-3-([1,1-dimethyl-2-(2-naphthalenyl)ethyl]-amino)-2-hydroxypropyl)oxy]benzonitrile hydrochloride 284035-33-2 BCP02421 D0G1RH [ Show all ]
Inchi Key	PZUJQWHTIRWCID-HXUWFJFHSA-N
Inchi ID	InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
PubChem CID	6918446
ChEMBL	CHEMBL180672
IUPHAR	716
BindingDB	50161093
DrugBank	DB05695
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	0.003 nM	PMID19821575	ChEMBL
IC50	0.003 nM	PMID19821575	BindingDB
IC50	0.058 nM	PMID19821575	ChEMBL
IC50	0.058 nM	PMID19821575	BindingDB
IC50	3.0 nM	PMID19492813	BindingDB
IC50	23.0 nM	PMID19442519	BindingDB,ChEMBL
IC50	26.0 nM	PMID20472433	BindingDB,ChEMBL
IC50	39.8107 - 79.4328 nM	PMID15686947, PMID11561095	IUPHAR
IC50	43.0 nM	PMID15745796, PMID20218623, PMID15863312	BindingDB,ChEMBL
IC50	50.0 nM	PMID16216508	BindingDB,ChEMBL
KB	199.526 - 630.958 nM	PMID22210744, PMID27002221, PMID23372019	IUPHAR

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