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GLASS

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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	2-Cl-IB-Meca
Molecular formula	C18H18ClIN6O4
IUPAC name	(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Molecular weight	544.734
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.9
Synonyms	2-Chloro-N(6)-(3-iodobenzyl)-9-(5-(methylcarbamoyl)-beta-D-ribofuranosyl)adenine B6597 CF102 D11128 KB-276752 SCHEMBL1170028 (2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide 2-Chloro-N6-(3-iodobenzyl)adenosine-5'-N-methylcarboxamide AC1MI03J C-Ibza-MU Chloro-IB-MECA, solid, >=98% (HPLC) DTXSID80167504 Namodenoson UNII-Z07JR07J6C 1-[2-CHLORO-6-[[(3-IODOPHENYL)METHYL]AMINO]-9H-PURIN-9-YL]-1-DEOXY-N-METHYL-BETA-D-RIBOFURANURONAMIDE AM84557 CF-102 CS-5932 HY-12365 NCGC00025001-02 (2S,3S,4R,5R)-5-(2-Chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide 2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide AB0047892 BDBM21221 DB12885 MLS002153535 SMR001230862 (2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide 1-(2-Chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl-beta-D-Ribofuranuronamide 2-chloro-N6-(3-iodobenzyl)adenosine-5-N-methylcarboxamide AK-60479 C1-IB-MECA CI-IB-MECA GTPL457 Namodenoson (USAN/INN) Z07JR07J6C 163042-96-4 2Cl-IB-MECA AN-17022 CF-102(2-Cl-IB-MECA) D0U0KR J-009992 SB16983 (2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide (2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide 2-Chloro-N6-(3-iodobenzyl)-adenosine-5 inverted exclamation marka-N-methyluronamide AC-27390 beta-D-Ribofuranuronamide, 1-(2-chloro-6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-1-deoxy-N-methyl- CHEMBL431733 DS-16397 MolPort-003-940-691 ST24034136 1-[2-Chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-?-D-ribofuranuronamide AKOS022181265 CF 102 Cl-IB-MECA HMS2235L10 Namodenoson [USAN] ZINC3995845 [ Show all ]
Inchi Key	IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Inchi ID	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
PubChem CID	3035850
ChEMBL	CHEMBL431733
IUPHAR	457
BindingDB	21221
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	>50.0 %	PMID27933810	ChEMBL

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