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GPCR

Name	Melatonin receptor type 1B
Species	Homo sapiens (Human)
Gene	MTNR1B
Synonym	MT2 receptor mel1b receptor Mel-1B-R
Disease	Epilepsy
Length	362
Amino acid sequence	MSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYKRILLALWNPRHCIQDASKGSHAEGLQSPAPPIIGVQHQADAL
UniProt	P49286
Protein Data Bank	N/A
GPCR-HGmod model	P49286
3D structure model	This predicted structure model is from GPCR-EXP P49286.
BioLiP	N/A
Therapeutic Target Database	T48268
ChEMBL	CHEMBL1946
IUPHAR	288
DrugBank	BE0000327

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	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 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 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 KS-1454 BPBio1_000590 M-1200 CCG-38837 Melatonex, 73-31-4 CS-1769 N-acetyl-5-methoxy-tryptamine Spectrum3_001393 N-[2-(5-methoxyindol-3-yl)ethyl]acetamide 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 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 BAS 01281092 Lopac-M-5250 BRN 0205542 MCULE-1497884152 Melatonin (JAN) SMR000326666 N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-acetamide Spectrum_000185 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 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 KS-00000GX9 BDBM9019 LS-1623 C01598 Melatol Circadin N-(2-(5-methoxyindol-3-yl)ethyl)-Acetamide SPECTRUM1500690 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide 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 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 ANW-42685 KSC498C4R BRD-K97530723-001-07-6 M-1250 CCRIS 3472 Melatonex, Melatonin CTK3J8148 Sleep Right N-acetyl-5-methoxy-tryptamine Melatonine Spectrum4_000066 Nature'S Harmony 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 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 BC200187 Lopac0_000787 BSPBio_000536 Mela-T CHEMBL45 Melatonin (MLT) SPBio_001527 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide SR-01000075559 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 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 KS-000048J8 BIDD:ER0618 M 5250 CAS-73-31-4 Melatonex CM-539 N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide Spectrum2_001344 N-[2-(5-methoxyindol-3-yl)ethyl]-Acetamide 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 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 ARONIS24462 L001261 BRD-K97530723-001-11-8 M1105 CHEBI:16796 SMP2_000309 N-Acetyl-5-methoxytryptamine Spectrum5_001745 NCGC00015680-01 ST24031293 NCGC00015680-09 Tox21_302926 NCGC00015680-18 [3H]melatonin NCGC00090727-08 NMR/14327425 Pineal Hormone PREVENTION 2 (MELATONIN) Melatonine Rx Balance MLS001240204 D0M9SI DSSTox_RID_76585 GTPL224 HMS2233D23 AC1L1A9Q HY-B0075 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- KB-178582 ACT03490 KM1545 BCP28154 LP00787 BSPBio_003006 Melapure ChemDiv2_003916 Melatonin (synth.) standard-grade [ 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	0.069 nM	PMID26023814	ChEMBL
EC50	0.069 nM	PMID26023814	BindingDB
EC50	0.42 nM	PMID21420861	BindingDB,ChEMBL
EC50	0.47 nM	PMID12061881	BindingDB,ChEMBL
EC50	0.49 nM	PMID18778943, PMID12646022, PMID20444610	BindingDB,ChEMBL
EC50	0.82 nM	PMID21568291	BindingDB,ChEMBL
EC50	0.8511 nM	PMID21473625	ChEMBL
ECmax	102.0 %	PMID21420861	ChEMBL
Emax	100.0 %	PMID12061881	ChEMBL
Emax	104.0 %	PMID12646022, PMID20444610	ChEMBL
IA	1.0 -	PMID15943478	ChEMBL
IAr	1.0 -	PMID15293992, PMID11520198	ChEMBL
IC50	0.3 nM	PMID12643943	BindingDB
IC50	0.3 nM	PMID12643943	ChEMBL
IC50	0.53 nM	PMID21377769	BindingDB
IC50	0.53 nM	PMID21377769, PMID18372181	BindingDB,ChEMBL
Inhibition	100.0 %	PMID26367450	ChEMBL
Intrinsic activity	1.0 -	PMID12672242	ChEMBL
Intrinsic activity	1.01 -	PMID18052314	ChEMBL
Kd	0.15 nM	MedChemComm, (2015) 6:7:1340	ChEMBL
Kd	0.28 - 0.912 nM	PMID10696085	IUPHAR
Ki	0.12 nM	PMID9435890	BindingDB,ChEMBL
Ki	0.15 nM	PMID26023814, PMID26367450	BindingDB
Ki	0.15 nM	PMID26023814, PMID26367450	ChEMBL
Ki	0.158489 - 0.398108 nM	PMID12764576, PMID9089668, PMID2991499	IUPHAR
Ki	0.18 nM	PMID9089668	PDSP,BindingDB
Ki	0.19 nM	PMID9618428	PDSP,BindingDB
Ki	0.195 nM	PMID12213063	BindingDB,ChEMBL
Ki	0.21 nM	PMID21473625, PMID21568291	BindingDB,ChEMBL
Ki	0.23 nM	PMID7946354, Bioorg. Med. Chem. Lett., (1997) 7:17:2177	BindingDB,ChEMBL
Ki	0.23 nM	N/A	BindingDB
Ki	0.2399 nM	PMID18052314	ChEMBL
Ki	0.25 nM	PMID10455277	PDSP,BindingDB
Ki	0.257 nM	PMID17149869	ChEMBL
Ki	0.2818 nM	PMID15293992, PMID11520198, PMID15943478	ChEMBL
Ki	0.29 nM	Bioorg. Med. Chem. Lett., (1997) 7:18:2409	ChEMBL
Ki	0.29 nM	N/A	BindingDB
Ki	0.2951 nM	PMID12672242	ChEMBL
Ki	0.3 nM	PMID14643330, PMID14980664, PMID15203165	BindingDB
Ki	0.3 nM	PMID14643330, PMID14980664, PMID17481904, PMID15203165	BindingDB,ChEMBL
Ki	0.31 nM	PMID11960497, PMID12061881	BindingDB,ChEMBL
Ki	0.31 nM	PMID11960497	BindingDB
Ki	0.32 nM	PMID15013015	ChEMBL
Ki	0.32 nM	PMID15013015	BindingDB
Ki	0.33 nM	PMID9618903, PMID9840420, PMID10737738	PDSP,BindingDB,ChEMBL
Ki	0.3388 nM	PMID17459711, PMID21775151	ChEMBL
Ki	0.339 nM	PMID21775151	BindingDB
Ki	0.34 nM	PMID21764185, PMID26785296, PMID21420861	BindingDB,ChEMBL
Ki	0.34 nM	PMID26785296	BindingDB
Ki	0.35 nM	PMID16759094, PMID21392858	BindingDB,ChEMBL
Ki	0.3548 nM	PMID17346859	ChEMBL
Ki	0.38 nM	PMID9618428	BindingDB
Ki	0.41 nM	PMID18778943, PMID12646022, PMID25232966	BindingDB,ChEMBL
Ki	0.41 nM	PMID25232966	BindingDB
Ki	0.41 nM	PMID18778943	PDSP
Ki	0.429 nM	PMID23228808	BindingDB
Ki	0.429 nM	PMID20227878, PMID23228808	BindingDB,ChEMBL
Ki	0.48 nM	PMID9618903	PDSP,BindingDB
Ki	0.5 nM	PMID23265885	ChEMBL
Ki	0.5 nM	PMID23265885	BindingDB
Ki	0.52 nM	PMID26820449	BindingDB
Ki	0.52 nM	PMID26820449	ChEMBL
Ki	0.53 nM	PMID11063602	BindingDB,ChEMBL
Ki	0.6166 nM	PMID20674373	ChEMBL
Ki	0.617 nM	PMID20674373	BindingDB
Ki	0.7 nM	PMID15713384, PMID15380218	BindingDB,ChEMBL
Ki	0.741 nM	PMID18657980	BindingDB,ChEMBL
Ki	0.955 nM	MedChemComm, (2011) 2:10:991, MedChemComm, (2015) 6:7:1340, PMID19473848, PMID19193160	ChEMBL
Ki	1.11 nM	PMID7568007	PDSP,BindingDB
pRA2	0.0 -	PMID12672242	ChEMBL

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