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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	ketoconazole
Molecular formula	C26H28Cl2N4O4
IUPAC name	1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Molecular weight	531.434
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.3
Synonyms	CS-0016830 Feoris, Nizoral Ketoisdin MolPort-006-167-686 Nizoral (+-)-cis-1-Acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine Orifungal 1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one R-41400 65277-42-1 UNII-R9400W927I component XMAYWYJOQHXEEK-ZEQKJWHPSA-N CAS-65277-42-1 DIO-902 HSDB 7447 Ketoconazole [USAN:USP:INN:BAN:JAN] Levoketoconazole NCGC00016907-02 Nizoral a-D Shampoo (2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine Piperazine, (-)-1-acetyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]- 142128-59-4 Sebazole ACT02655 ZINC643153 CHEMBL295698 COR003 EINECS 265-667-4 Ketoconazol Ketoconazolum [INN-Latin] Lopac-K-1003 NCGC00161836-01 (+)-(2R,4S)-Ketoconazole Normocort 1-(4-(4-(((2S,4R)-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis- 2S,4R-Ketoconazole Terzolin Brizoral D00351 Fungarest Ketoconazole (JP17/USP) Ketozole NCGC00015577-01 Nizoral (TN) (-)-(2S,4R)-Ketoconazole Orifungal M 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone SB18976 72093-26-6 XMAYWYJOQHXEEK-ZEQKJWHPSA-N CHEBI:47518 DS-6676 HY-B0105B Ketoconazole, (2S,4R)- Levoketoconazole (USAN/INN) NCGC00016907-03 Nizoral Cream (2S,4R)-ketoconazole piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis- 2DJ8R0NT7K SMR001819845 AKOS022172422 cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-ketoconazol CORT-001 Ethanone, 1-(4-(4-(((2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)- Ketoconazol [INN-Spanish] Ketoderm MLS006010227 NCGC00161836-02 (+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine Onofin K 1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine R 41,400 UNII-2DJ8R0NT7K BRN 4303081 D10950 Fungoral Ketoconazole [USAN:BAN:INN:JAN] KS-00000L5J NCGC00016907-01 Nizoral a-D (-)-Ketoconazole Panfungol 142128-57-2 SCHEMBL41473 AC1L2ICI Xolegel (TN) DTXSID60161949 Ketocanazole Ketoconazolum Levoketoconazole [USAN] NCGC00016907-04 Nizoral Shampoo 1-(4-(4-(((2S,4R)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one Piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis- 2S,4R Ketoconazole Teryzolin BDBM31768 COR-003 [ Show all ]
Inchi Key	XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Inchi ID	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
PubChem CID	47576
ChEMBL	CHEMBL295698
IUPHAR	N/A
BindingDB	31768
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Potency	12589.3 nM	PubChem BioAssay data set	ChEMBL

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