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GPCR

Name	Neuropeptide S receptor
Species	Homo sapiens (Human)
Gene	NPSR1
Synonym	G-protein coupled receptor for asthma susceptibility vasopressin receptor-related receptor 1 G protein-coupled receptor 154 PGR14 NPS receptor G-protein coupled receptor 154 GPR154 G-protein coupled receptor PGR14 VRR1 [ Show all ]
Disease	Neurological disease
Length	371
Amino acid sequence	MPANFTEGSFDSSGTGQTLDSSPVACTETVTFTEVVEGKEWGSFYYSFKTEQLITLWVLFVFTIVGNSVVLFSTWRRKKKSRMTFFVTQLAITDSFTGLVNILTDINWRFTGDFTAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQARVLIVIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLTIISIMYGIVIRTIWIKSKTYETVISNCSDGKLCSSYNRGLISKAKIKAIKYSIIIILAFICCWSPYFLFDILDNFNLLPDTQERFYASVIIQNLPALNSAINPLIYCVFSSSISFPCREQRSQDSRMTFRERTERHEMQILSKPEFI
UniProt	Q6W5P4
Protein Data Bank	N/A
GPCR-HGmod model	Q6W5P4
3D structure model	This predicted structure model is from GPCR-EXP Q6W5P4.
BioLiP	N/A
Therapeutic Target Database	T20958
ChEMBL	CHEMBL5162
IUPHAR	302
DrugBank	BE0000948

Ligand

Name	Mevastatin
Molecular formula	C23H34O5
IUPAC name	[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Molecular weight	390.52
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.9
Synonyms	Mevastatinum 60478-65-1 MLS000759452 AC1Q5WYM NCGC00261439-01 BRD-K94441233-001-03-1 SR-01000729493-4 CCRIS 4505 CS 500 DSSTox_RID_79540 HMS3262G10 L-637312 Mevastatin [INN] (S)-2-Methyl-butyric acid (1S,7S,8S,8aR)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester 2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester((+)-compactin) ML 236 B AB0013739 MolPort-002-885-840 Antibiotic ML 236B SC-11548 Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)- TR-023864 CHEMBL54440 CTK8B3049 EU-0100754 HY-17408 LS-46360 (1S,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-7-methyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthyl (S)-2-methylbutyrate Mevastatin, >=96% (HPLC) Mevastatine 58948-09-7 ML236B AB00588266_09 NCGC00025202-04 BDBM50011036 SMR000336944 CAS-73573-88-3 ZINC3833876 Compactin, 6-Demethylvevinolin, CS-500, ML-236 B DSSTox_CID_20684 HMS2089D10 KS-00000XT7 (S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate 1UQM1K0W9X Mevastatinum [INN-Latin] 7-(1,2,6,7,8,8a-Hexahydro-2-methyl-8-(2-methylbutyryloxy)naphthyl)-3-hydroxyheptan-5-olide MLS001424284 AJLFOPYRIVGYMJ-INTXDZFKSA-N s4223 BRD-K94441233-001-17-1 Tox21_111540 CHEBI:34848 CS-1234 DTXSID4040684 HMS3268A19 Lopac0_000754 Mevastatin, 2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester(compactin) ML 236B AB00588266-06 MolPort-003-849-214 ANW-41687 SCHEMBL1116 Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1-alpha(R),7-beta,8-beta(2S,4S*),8a-beta))- UNII-1UQM1K0W9X compactin D0J9GD GTPL3031 I518 M 2537 (1S,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl(2S)-2-methylbutanoate Mevastatina Mevastatine [INN-French] 6-demethylmevinolin MLS000721804 AC1L21SK NCGC00095942-01 BG0377 SR-01000729493 CCG-101174 [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate CPD000336944 DSSTox_GSID_40684 HMS2232N09 KS-1085 Mevastatin (Compactin) (S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate 2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester MFCD05662341 73573-88-3 MLS002207227 AKOS015994712 SAM001246644 Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)- Tox21_500754 CS-500 EC 700-442-0 HMS3713B06 LP00754 Mevastatin, >=95% (HPLC), powder Mevastatina [INN-Spanish] 573M883 ML-236B AB00588266-08 NC00424 B1788 SMP1_000077 C13963 W-5323 Compactin (penicillium) DB06693 HMS2052P07 kompaktin M2275 (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate [ Show all ]
Inchi Key	AJLFOPYRIVGYMJ-INTXDZFKSA-N
Inchi ID	InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
PubChem CID	64715
ChEMBL	CHEMBL54440
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	15848.9 nM	PubChem BioAssay data set	ChEMBL

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