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GPCR

Name	5-hydroxytryptamine receptor 1A
Species	Homo sapiens (Human)
Gene	HTR1A
Synonym	5-HT-1A 5-HT1A serotonin receptor 1A 5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Gpcr18 ADRB2RL1 ADRBRL1 G-21 [ Show all ]
Disease	Urinary incontinence Generalized anxiety disorder Generalized anxiety disorder; Social phobia Hypertension Hypoactive sexual desire disorder Major depressive disorder Major depressive disorder; Episode; Anxiety Migraine Mood disorder Pain Parkinson's disease Premature ejaculation Psychiatric disorder Psychotic disorders Schizoaffective disorder; Schizophrenia Severe mood disorders Unspecified Female sexual dysfunction Eating disorder Schizophrenia Alzheimer disease Alzheimer disease; Peripheral sensory neuropathies; Lateral sclerosis Bulimia nervosa; Severe mood disorders Cervical dystonia; Spasm Cognitive disorders Anxiety disorder Depression Coronary artery disease [ Show all ]
Length	422
Amino acid sequence	MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProt	P08908
Protein Data Bank	N/A
GPCR-HGmod model	P08908
3D structure model	This predicted structure model is from GPCR-EXP P08908.
BioLiP	N/A
Therapeutic Target Database	T78709
ChEMBL	CHEMBL214
IUPHAR	1
DrugBank	BE0000291

Ligand

Name	WAY-100635
Molecular formula	C25H34N4O2
IUPAC name	N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
Molecular weight	422.573
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.2
Synonyms	146714-97-8 A3933 CHEBI:125619 DTXSID20167467 Lopac-W-108 NCGC00016092-01 Rec 0/0277 WAY-100,635 2799AH AC1Q5IB0 CS-0418 GTPL3251 n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-cyclohexanecarboxamide NCGC00016092-13 UNII-71IH826FEG WAY100635 CAS_146714-97-8 D07BCO KB-81480 N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide-Tritiated PDSP1_001716 Way 100635 [3H]WAY100635 162760-96-5 ABP000343 EX-A1053 Lopac0_001229 NCGC00016092-02 SB19513 AKOS027313833 cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl- GTPL80 N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-2-PYRIDINYL-CYCLOHEXANECARBOXAMIDE TRIHYDROCHLORIDE NCGC00162372-01 W-5217 X7593 CCG-205303 D08WYI L000012 N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide PDSP2_001699 WAY 100635;WAY100635 162760-96-5, WAY100635, WAY 100635 AC1L1KWK CHEMBL31354 FT-0728251 LS-56585 NCGC00016092-03 SCHEMBL84178 WAY-100635 maleate salt/ 71IH826FEG BDBM86708 Cyclohexanecarboxamide, N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-, hydrochloride HY-10349 N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide NSC_104911 WAY 100,635 ZINC52541473 [ Show all ]
Inchi Key	SBPRIAGPYFYCRT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
PubChem CID	5684
ChEMBL	CHEMBL31354
IUPHAR	80, 3251
BindingDB	86708
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Antagonist efficacy	100.0 %	PMID9873561	ChEMBL
cAMP	22.6 pM well-1	PMID11462981	ChEMBL
cAMP	>25.3 pM well-1	PMID11462981	ChEMBL
cAMP increase	76.0 %	PMID11462981	ChEMBL
cAMP increase	85.0 %	PMID11462981	ChEMBL
EC50	7.1 nM	PMID15239661	BindingDB,ChEMBL
Efficacy	0.0 %	PMID9873561, PMID11754589	ChEMBL
Emax	0.0 -	PMID15239661	ChEMBL
IC50	0.91 nM	PMID21520940, PMID22000209	BindingDB,ChEMBL
IC50	2.1 nM	PMID24805037	BindingDB
IC50	4.04 nM	PMID18834188	BindingDB
IC50	4.9 nM	PMID25557493	BindingDB
IC50	7.06 nM	PMID16854086	BindingDB
IC50	7.1 nM	PMID20443629	BindingDB,ChEMBL
IC50	8.4 nM	PMID15887953	BindingDB
Imax	100.0 %	PMID20443629	ChEMBL
Inhibition	100.1 %	MedChemComm, (2015) 6:5:831	ChEMBL
Intrinsic activity	0.0 -	PMID18433113	ChEMBL
Kd	0.3 nM	PMID9048968	IUPHAR
Ki	0.1 nM	PMID2078271	BindingDB
Ki	0.158489 nM	PMID18433113	BindingDB
Ki	0.1585 nM	PMID18433113	ChEMBL
Ki	0.25 nM	PMID22738628	BindingDB
Ki	0.33 nM	PMID15951403	BindingDB
Ki	0.331 nM	PMID20605276, PMID22145629	BindingDB
Ki	0.3311 nM	PMID20605276	ChEMBL
Ki	0.39 nM	PMID21520940, PMID22000209	BindingDB,ChEMBL
Ki	0.5012 nM	PMID11754589	ChEMBL
Ki	0.59 nM	PMID10229627	BindingDB
Ki	0.59 nM	PMID10229627	ChEMBL
Ki	0.6 nM	PMID15634021, PMID22000209	BindingDB
Ki	0.631 - 12.6 nM	PMID9760039, PMID9550290	IUPHAR
Ki	0.7943 nM	PMID18433113	ChEMBL
Ki	0.794328 nM	PMID18433113	BindingDB
Ki	0.9 nM	PMID19719241, PMID18571421	PDSP
Ki	0.9 nM	PMID19719241, PMID18571421, PMID15887953, PMID20443629	BindingDB,ChEMBL
Ki	0.9 nM	PMID20443629	BindingDB
Ki	0.96 nM	PMID16854086, PMID15239661, PMID18834188	BindingDB,ChEMBL
Ki	2.2 nM	PMID19705871, PMID21520940	BindingDB,ChEMBL
pKb	9.33 -	PMID20605276	ChEMBL