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GPCR

Name	Alpha-1A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA1A
Synonym	alpha1a ADRA1C ADRA1L1 adrenergic alpha 1c receptor adrenergic receptor alpha 1c adrenergic receptor, alpha 1a alpha 1A-adrenoceptor alpha 1A-adrenoreceptor alpha1c alpha 1C-adrenergic receptor alpha-1A adrenergic receptor Alpha-1A adrenoceptor Alpha-1A adrenoreceptor Alpha-1C adrenergic receptor Alpha-adrenergic receptor 1c alpha1A-adrenoceptor [ Show all ]
Disease	Urinary incontinence Benign prostatic hyperplasia Cognitive disorders Female sexual dysfunction Glaucoma Hypertension Major depressive disorder Pain Post-traumatic stress disorder Prostate cancer; Benign prostatic hyperplasia Prostate disease Prostate hyperplasia Stress urinary incontinence Unspecified [ Show all ]
Length	466
Amino acid sequence	MVFLSGNASDSSNCTQPPAPVNISKAILLGVILGGLILFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEVLGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGLMALLCVWALSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYLPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNAPAGGSGMASAKTKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLCRKQSSKHALGYTLHPPSQAVEGQHKDMVRIPVGSRETFYRISKTDGVCEWKFFSSMPRGSARITVSKDQSSCTTARVRSKSFLQVCCCVGPSTPSLDKNHQVPTIKVHTISLSENGEEV
UniProt	P35348
Protein Data Bank	N/A
GPCR-HGmod model	P35348
3D structure model	This predicted structure model is from GPCR-EXP P35348.
BioLiP	N/A
Therapeutic Target Database	T92609
ChEMBL	CHEMBL229
IUPHAR	22
DrugBank	BE0000501

Ligand

Name	Iloperidone
Molecular formula	C24H27FN2O4
IUPAC name	1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
Molecular weight	426.488
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	4.1
Synonyms	1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl] ethanone J-503185 4'-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone NCGC00188864-01 AB01274793_02 s1483 AM20090764 Tox21_113610_1 C24H27FN2O4 Zomaril D02666 Ethanone, 1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)- 1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone FT-0084590 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone HY-17410 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone Iloperidone solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material Iloperidone(Fanapt) 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone LS-172870 PDSP1_000515 AC-3482 SR-01000940095 BC206054 VPO7KJ050N DB04946 Fanapt (TN) 1-(4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxy-phenyl)-ethanone HMS3604B21 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxyl]-3-methoxyphenyl]-ethanone ILO-522 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3methoxyphenyl]ethanone 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidinyl]propoxy]-3-methoxyphenyl]ethanone Iloperidone, United States Pharmacopeia (USP) Reference Standard 133454-47-4 MLS006011943 AB0005018 RL01528 ACT02698 TC-070929 BCPP000206 Z1691545119 CS-1236 DSSTox_RID_83251 1-(4-(3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethanone Fanapta;Zomaril;Fanapt 1-[4-[3-[4-(6-fluoro-1, 2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone HP-873 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-phenyl]ethanone Iloperidone (Fanapt) Iloperidone [USAN:INN:BAN] 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone KS-00000Z5H 454I474 NCGC00188864-02 AB2000121 SCHEMBL115755 AN-6368 UNII-VPO7KJ050N CAS-133454-47-4 Zomaril\|\|\|Fanapt D0M8VE Ethanone, 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]- 1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone FT-0631148 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperdinyl]propoxy]-3-methoxyphenyl]-ethanone I06-2110 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone Iloperidone(Fanapt)/ 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone MCULE-1792333504 PDSP2_000512 AC1L2G0K SR-01000940095-2 BCP02042 W-5150 CHEMBL14376 DSSTox_CID_28986 1-(4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)ethanone Fanapta 1-[4-[3-[4(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone HMS3654J14 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone iloperidona 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]-propoxy]-3-methoxyphenyl]-ethanone iloperidonum 133454-47-4,1299470-39-5(HCl) MolPort-005-934-272 AB01274793-01 RTC-070929 AKOS005146266 Tox21_113610 BDBM50034043 ZINC1548097 CTK8E8760 DTXSID6049060 1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one Fiapta 1-[4-[3-[4-(6-fluoro-1,2- benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3- methoxyphenyl]ethanone HSDB 8207 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl] ethanone Iloperidone (USAN/INN) Iloperidone [USAN:INN] 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone L001176 4CA-0635 PDSP1_000514 ABP000554 SMR002529575 AOB6366 VA11078 CHEBI:65173 (non-Isotopelabelled)Iloperidone-d6 Fanapt 1-(4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone GTPL87 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]- propoxy]-3-methoxyphenyl]-ethanone I0926 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3methoxyphenyl]-ethanone 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidinyl]propoxy]-3-methoxyphenyl]-ethanone Iloperidone, >=98% (HPLC) 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone MLS004774132 A806617 PDSP2_000513 AC1Q5GSB SW219279-1 BCP9000774 XMXHEBAFVSFQEX-UHFFFAOYSA-N CI0025 DSSTox_GSID_49060 1-(4-(3-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethan-1-one Fanapta, Zomaril, Iloperidone 1-[4-[3-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxy-phenyl]ethanone HP 873 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3methoxyphenyl]-ethanone [ Show all ]
Inchi Key	XMXHEBAFVSFQEX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
PubChem CID	71360
ChEMBL	CHEMBL14376
IUPHAR	87
BindingDB	50034043
DrugBank	DB04946
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
Ki	0.31 nM	PMID11132243	BindingDB

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