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GLASS

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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	3-MPPI
Molecular formula	C23H25N5O3
IUPAC name	3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
Molecular weight	419.485
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.7
Synonyms	3-[2-[4-(2-Methoxyphenyl)piperazino]ethyl]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione BPBio1_000310 MolPort-023-275-899 133399-65-2 AC1N1ZOQ CHEBI:114191 NCGC00024664-03 BDBM50006952 HMS3266M22 Tocris-0581 3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrimido[5,4-b]indole-2,4-dione BRD-K62581435-001-01-2 NCGC00024664-01 2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4,9-dihydro-2,4,9-triaza-fluorene-1,3-dione AKOS024458570 SR-01000597636 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione Biomol-NT_000127 J-006367 ZINC29486259 BRD-K62581435-001-02-0 NCGC00024664-02 3-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione B6361 CHEMBL301707 SR-01000597636-1 [ Show all ]
Inchi Key	AQASGOHUMGAWJJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H25N5O3/c1-31-19-9-5-4-8-18(19)27-13-10-26(11-14-27)12-15-28-22(29)21-20(25-23(28)30)16-6-2-3-7-17(16)24-21/h2-9,24H,10-15H2,1H3,(H,25,30)
PubChem CID	4013695
ChEMBL	CHEMBL301707
IUPHAR	N/A
BindingDB	50006952
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.269 nM	PMID21514979	BindingDB
Ki	0.2692 nM	PMID21514979	ChEMBL
Ki	0.2884 nM	PMID17027264	ChEMBL
Ki	3.71535e+18 nM	PMID12825930	ChEMBL

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