Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Melatonin receptor type 1A
Species	Homo sapiens (Human)
Gene	MTNR1A
Synonym	MT1 receptor MelR Mel1a receptor Mel-1A-R
Disease	Insomnia Anxiety disorder Circadian rhythm sleep disorder Major depressive disorder Sleep disorders
Length	350
Amino acid sequence	MQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV
UniProt	P48039
Protein Data Bank	N/A
GPCR-HGmod model	P48039
3D structure model	This predicted structure model is from GPCR-EXP P48039.
BioLiP	N/A
Therapeutic Target Database	T97613
ChEMBL	CHEMBL1945
IUPHAR	287
DrugBank	BE0000515

Ligand

Name	Melatonin
Molecular formula	C13H16N2O2
IUPAC name	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight	232.283
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	0.8
Synonyms	KS-1454 BPBio1_000590 M-1200 CCG-38837 Melatonex, 73-31-4 CS-1769 Melatonin solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material Disodium 4-acetamido-4'-isothiocyanato-stilben-2,2'-disulfonate EU-0100787 4CN-3100 HMS1380B22 AB00053279-10 HMS3654A22 ACE073 IDI1_000353 Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- KBio2_003233 AKOS000276269 SR-01000075559-8 NCGC00015680-07 Tox21_110195_1 NCGC00015680-15 ZINC57060 NCGC00090727-06 Night Rest Oprea1_104553 Prestwick_312 Melatonina RP17870 MLS000859594 SDCCGMLS-0065812.P002 N-acetyl-5-methoxy-tryptamine Spectrum3_001393 N-[2-(5-methoxyindol-3-yl)ethyl]acetamide BAS 01281092 Lopac-M-5250 BRN 0205542 MCULE-1497884152 Melatonin (JAN) D0AN7B Melatonin, Pharmaceutical Secondary Standard; Certified Reference Material DSSTox_CID_2421 0E2B08C1-B325-45B1-8939-6F9081EFDFA4 FT-0658928 73-31-4 HMS2089F09 AB2000011 HSCI1_000400 Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-(9CI) J10164 Acetamide, {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} KBioGR_000591 NCGC00015680-02 STK386880 NCGC00015680-10 Tox21_500787 NCGC00090727-01 [3H]MLT NCGC00090727-09 NSC 113928 Posidorm PREVENTION 3 (MELATONIN) Melatonine, 99% S1204 MolPort-000-737-883 SMR000326666 N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-acetamide Spectrum_000185 KS-00000GX9 BDBM9019 LS-1623 C01598 Melatol Circadin Melatonin (synth.) ultra-pure DTXSID1022421 3-(n-acetyl-2-aminoethyl)-5-methoxyindole Guna-dermo A4039/0172195 HMS3262M16 AC1Q4F1W I05-0076 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- (9CI) KBio1_000353 AJ-09558 SR-01000075559-6 NCGC00015680-05 TNP00300 NCGC00015680-13 WLN: T56 BMJ D2MV1 GO1 NCGC00090727-04 NCGC00261472-01 NSC113928 Prestwick2_000458 Melatonin, powder, >=98% (TLC) PubChem18245 MFCD00005655 SCHEMBL19018 N-(2-(5-methoxyindol-3-yl)ethyl)-Acetamide SPECTRUM1500690 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide ANW-42685 KSC498C4R BRD-K97530723-001-07-6 M-1250 CCRIS 3472 Melatonex, Melatonin CTK3J8148 Melatonin, >=99.5% DivK1c_000353 F1929-1777 5-22-12-00042 (Beilstein Handbook Reference) HMS1569K18 AB00053279_12 HMS3713K18 Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)- IDI1_002631 Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- (6CI,8CI) KBio2_005801 ST057260 NCGC00015680-08 Tox21_201527 NCGC00015680-16 [3H]-melatonin NCGC00090727-07 NINDS_000353 Oprea1_814234 PREVENTION 1 (MELATONIN) (PREVENTION 1) Melatonina (TN) RTC-063565 MLS001055382 Sleep Right N-acetyl-5-methoxy-tryptamine Melatonine Spectrum4_000066 Nature'S Harmony BC200187 Lopac0_000787 BSPBio_000536 Mela-T CHEMBL45 Melatonin (MLT) D0B5CB DSSTox_GSID_22421 GTPL1357 8041-44-9 HMS2096K18 AC-10019 HSDB 7509 Acetamide, N-(2-(5-methoxyindol-3-yl)ethyl)- JL5DK93RCL Acetamide, {N-[2-(5-methoxyindol-3-yl)ethyl]-} KBioSS_000665 NCGC00015680-03 SW196607-4 NCGC00015680-11 UNII-JL5DK93RCL NCGC00090727-02 {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide NCGC00256404-01 NSC-113928 Prestwick0_000458 PREVENTION 4 (MELATONIN) Melatonine; SBB003265 MT6 SPBio_001527 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide SR-01000075559 KS-000048J8 BIDD:ER0618 M 5250 CAS-73-31-4 Melatonex CM-539 Melatonin 1.0 mg/ml in Methanol DB01065 EINECS 200-797-7 4-ACETAMIDO-4'-ISOTHIO-CYANATOSTILBENE-2,2'-DISULFONIC ACID Guna-dermo (Salt/Mix) AB00053279 HMS3370J20 AC1Q4F1X I10-0345 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-(9CI) KBio2_000665 AK110931 SR-01000075559-7 NCGC00015680-06 Tox21_110195 NCGC00015680-14 ZB001948 NCGC00090727-05 NCI60_004378 NSC56423 Prestwick3_000458 Melatonin, United States Pharmacopeia (USP) Reference Standard Revital Melatonin ML1 SDCCGMLS-0065812.P001 N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide Spectrum2_001344 N-[2-(5-methoxyindol-3-yl)ethyl]-Acetamide ARONIS24462 L001261 BRD-K97530723-001-11-8 M1105 CHEBI:16796 D08170 Melatonin, British Pharmacopoeia (BP) Reference Standard DRLFMBDRBRZALE-UHFFFAOYSA-N 005M655 FT-0628191 5-Methoxy-N-acetyltryptamine HMS1921E04 AB0007332 HMS501B15 Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)- (9CI) IN1244 Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]-(6CI,8CI) KBio3_002226 NCGC00015680-01 ST24031293 NCGC00015680-09 Tox21_302926 NCGC00015680-18 [3H]melatonin NCGC00090727-08 NMR/14327425 Pineal Hormone PREVENTION 2 (MELATONIN) Melatonine Rx Balance MLS001240204 SMP2_000309 N-Acetyl-5-methoxytryptamine Spectrum5_001745 KM1545 BCP28154 LP00787 BSPBio_003006 Melapure ChemDiv2_003916 Melatonin (synth.) standard-grade D0M9SI DSSTox_RID_76585 GTPL224 HMS2233D23 AC1L1A9Q HY-B0075 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- KB-178582 ACT03490 NCGC00015680-04 TC-063565 NCGC00015680-12 Vivitas NCGC00090727-03 {N-[2-(5-methoxyindol-3-yl)ethyl]-} Acetamide NCGC00259077-01 NSC-56423 Prestwick1_000458 PREVENTION 5 (MELATONIN) Melovine SC-16475 N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide SPBio_002475 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-Acetamide SR-01000075559-1 [ Show all ]
Inchi Key	DRLFMBDRBRZALE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
PubChem CID	896
ChEMBL	CHEMBL45
IUPHAR	1357, 224
BindingDB	9019
DrugBank	DB01065
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
EC50	0.0257 nM	PMID21473625	ChEMBL
EC50	0.026 nM	PMID21568291	BindingDB,ChEMBL
EC50	0.098 nM	PMID26023814	BindingDB
EC50	0.098 nM	PMID26023814	ChEMBL
EC50	1.5 nM	PMID21420861	BindingDB,ChEMBL
EC50	1.92 nM	PMID12061881	BindingDB,ChEMBL
EC50	2.2 nM	PMID20444610	BindingDB,ChEMBL
EC50	2.24 nM	PMID12646022	BindingDB,ChEMBL
ECmax	101.0 %	PMID21420861	ChEMBL
Emax	100.0 %	PMID12061881	ChEMBL
Emax	110.0 %	PMID12646022, PMID20444610	ChEMBL
G-protein activation	325.0 -	PMID9733487	ChEMBL
GTP-gammaS index	1.0 -	PMID9733487	ChEMBL
IAr	1.0 -	PMID15293992, PMID11520198	ChEMBL
IC50	0.11 nM	PMID26988801, PMID27876250	ChEMBL
IC50	0.18 nM	PMID18983139	ChEMBL
IC50	0.2 nM	PMID21377769, PMID18372181	BindingDB,ChEMBL
IC50	0.2 nM	PMID21377769	BindingDB
IC50	0.44 nM	PMID23466604	ChEMBL
IC50	0.53 nM	PMID23582449	ChEMBL
IC50	0.6 nM	PMID12643943	BindingDB
IC50	0.6 nM	PMID12643943	ChEMBL
IC50	1.0 nM	PMID9804685	BindingDB,ChEMBL
IC50	1.1 nM	PMID26988801, PMID27876250	BindingDB
Inhibition	100.0 %	PMID26367450	ChEMBL
Intrinsic activity	1.0 -	PMID12672242, PMID18052314	ChEMBL
Kd	0.13 - 0.4 nM	PMID10696085	IUPHAR
Kd	0.15 nM	MedChemComm, (2015) 6:7:1340	ChEMBL
Ki	0.08 nM	PMID9618428, PMID9435890	PDSP,BindingDB,ChEMBL
Ki	0.0823 nM	PMID12213063	BindingDB,ChEMBL
Ki	0.091 nM	PMID26023814, PMID26367450	ChEMBL
Ki	0.091 nM	PMID26023814, PMID26367450	BindingDB
Ki	0.11 nM	PMID18983139	ChEMBL
Ki	0.12 nM	PMID11960497	BindingDB
Ki	0.12 nM	PMID11960497, PMID12061881	BindingDB,ChEMBL
Ki	0.13 nM	N/A	BindingDB
Ki	0.13 nM	Bioorg. Med. Chem. Lett., (1997) 7:17:2177	ChEMBL
Ki	0.14 nM	PMID18778943, PMID12646022, PMID25232966	BindingDB,ChEMBL
Ki	0.14 nM	PMID25232966	BindingDB
Ki	0.1413 nM	PMID18052314	ChEMBL
Ki	0.166 nM	PMID12672242	ChEMBL
Ki	0.199526 - 0.794328 nM	PMID12764576, PMID9089668, PMID2991499	IUPHAR
Ki	0.2 nM	Bioorg. Med. Chem. Lett., (1997) 7:18:2409, PMID11063602, PMID17481904, PMID23265885	BindingDB,ChEMBL
Ki	0.2 nM	, PMID23265885	BindingDB
Ki	0.22 nM	PMID21392858	BindingDB,ChEMBL
Ki	0.23 nM	PMID26820449	BindingDB
Ki	0.23 nM	PMID26820449	ChEMBL
Ki	0.24 nM	PMID21473625, PMID21568291	BindingDB,ChEMBL
Ki	0.25 nM	PMID21764185, PMID26785296, PMID21420861	BindingDB,ChEMBL
Ki	0.25 nM	PMID26785296	BindingDB
Ki	0.263 nM	PMID17459711, PMID21775151	BindingDB,ChEMBL
Ki	0.2884 nM	PMID15293992, PMID11520198, PMID15943478	ChEMBL
Ki	0.29 nM	PMID9647472	PDSP,BindingDB
Ki	0.2951 nM	PMID9733487	ChEMBL
Ki	0.296 nM	PMID23228808	BindingDB
Ki	0.296 nM	PMID20227878, PMID23228808	BindingDB,ChEMBL
Ki	0.3 nM	PMID15713384, PMID15380218	BindingDB,ChEMBL
Ki	0.3236 nM	PMID17149869	ChEMBL
Ki	0.331 nM	PMID20674373	BindingDB
Ki	0.3311 nM	PMID20674373	ChEMBL
Ki	0.35 nM	PMID23466604	ChEMBL
Ki	0.37 nM	PMID21726069	BindingDB,ChEMBL
Ki	0.389 nM	PMID17346859	ChEMBL
Ki	0.39 nM	PMID16759094	BindingDB,ChEMBL
Ki	0.4 nM	PMID14643330, PMID14980664, PMID15203165	BindingDB
Ki	0.4 nM	PMID14643330, PMID14980664, PMID15203165	ChEMBL
Ki	0.4571 nM	MedChemComm, (2011) 2:10:991, MedChemComm, (2015) 6:7:1340, PMID19473848, PMID19193160	ChEMBL
Ki	0.525 nM	PMID18657980	BindingDB,ChEMBL
Ki	0.53 nM	PMID15013015	BindingDB
Ki	0.53 nM	PMID15013015	ChEMBL
Ki	0.56 nM	PMID9618903	PDSP,BindingDB
Ki	0.66 nM	PMID9618903, PMID9840420, PMID10737738	PDSP,BindingDB,ChEMBL
Ki	0.66 nM	PMID10737738	BindingDB
Ki	0.88 nM	PMID9089668	PDSP,BindingDB
Ki	1.48 nM	PMID7568007	PDSP,BindingDB
pRA	0.0 -	PMID9733487	ChEMBL
pRA1	0.0 -	PMID12672242	ChEMBL
Ratio	0.97 -	PMID12213063	ChEMBL
Relative affinity	1.0 -	PMID9733487	ChEMBL
Relative intrinsic activity	1.0 -	PMID9733487	ChEMBL

zhanglab

zhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417