Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

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

GLASS

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	Sus scrofa (Pig)
Gene	MTNR1A
Synonym	Mel-1A-R Mel1a receptor
Disease	N/A for non-human GPCRs
Length	154
Amino acid sequence	YCYICHSLKYDRWYSNRNSLCCVFLICVLTLVAIVPNLCMGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMVIVIFRYLRIWVLVLQIRWRAKPENNPRLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMAPRIPEWLFVA
UniProt	O02781
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	N/A
IUPHAR	N/A
DrugBank	N/A

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	NCGC00015680-06 HSCI1_000400 Tox21_110195 Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-(9CI) NCGC00015680-14 J10164 ZB001948 Acetamide, {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} NCGC00090727-05 KBioGR_000591 BAS 01281092 NCI60_004378 Lopac-M-5250 BRN 0205542 NSC56423 MCULE-1497884152 Prestwick3_000458 Melatonin (JAN) Melatonin, United States Pharmacopeia (USP) Reference Standard D0AN7B Revital Melatonin Melatonin, Pharmaceutical Secondary Standard; Certified Reference Material ML1 DSSTox_CID_2421 SDCCGMLS-0065812.P001 0E2B08C1-B325-45B1-8939-6F9081EFDFA4 N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide FT-0658928 Spectrum2_001344 73-31-4 N-[2-(5-methoxyindol-3-yl)ethyl]-Acetamide HMS2089F09 SR-01000075559-7 AB2000011 ST24031293 AC1Q4F1W NCGC00015680-09 I05-0076 Tox21_302926 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- (9CI) NCGC00015680-18 KBio1_000353 [3H]melatonin AJ-09558 NCGC00090727-08 KS-00000GX9 BDBM9019 NMR/14327425 LS-1623 C01598 Pineal Hormone Melatol Circadin PREVENTION 2 (MELATONIN) Melatonin (synth.) ultra-pure Melatonine Rx Balance MLS001240204 DTXSID1022421 SMP2_000309 3-(n-acetyl-2-aminoethyl)-5-methoxyindole N-Acetyl-5-methoxytryptamine Guna-dermo Spectrum5_001745 A4039/0172195 NCGC00015680-01 HMS3262M16 HMS3713K18 TC-063565 Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)- NCGC00015680-12 IDI1_002631 Vivitas Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- (6CI,8CI) NCGC00090727-03 KBio2_005801 {N-[2-(5-methoxyindol-3-yl)ethyl]-} Acetamide ANW-42685 NCGC00259077-01 KSC498C4R BRD-K97530723-001-07-6 NSC-56423 M-1250 CCRIS 3472 Prestwick1_000458 Melatonex, Melatonin CTK3J8148 PREVENTION 5 (MELATONIN) Melatonin, >=99.5% Melovine DivK1c_000353 SC-16475 N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide F1929-1777 SPBio_002475 5-22-12-00042 (Beilstein Handbook Reference) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-Acetamide HMS1569K18 SR-01000075559-1 AB00053279_12 NCGC00015680-04 AC-10019 NCGC00015680-07 HSDB 7509 Tox21_110195_1 Acetamide, N-(2-(5-methoxyindol-3-yl)ethyl)- NCGC00015680-15 JL5DK93RCL ZINC57060 Acetamide, {N-[2-(5-methoxyindol-3-yl)ethyl]-} NCGC00090727-06 KBioSS_000665 BC200187 Night Rest Lopac0_000787 BSPBio_000536 Oprea1_104553 Mela-T CHEMBL45 Prestwick_312 Melatonin (MLT) Melatonina D0B5CB RP17870 MLS000859594 DSSTox_GSID_22421 SDCCGMLS-0065812.P002 N-acetyl-5-methoxy-tryptamine GTPL1357 Spectrum3_001393 8041-44-9 N-[2-(5-methoxyindol-3-yl)ethyl]acetamide HMS2096K18 SR-01000075559-8 STK386880 AC1Q4F1X NCGC00015680-10 I10-0345 Tox21_500787 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-(9CI) NCGC00090727-01 KBio2_000665 [3H]MLT AK110931 NCGC00090727-09 KS-000048J8 BIDD:ER0618 NSC 113928 M 5250 CAS-73-31-4 Posidorm Melatonex CM-539 PREVENTION 3 (MELATONIN) Melatonin 1.0 mg/ml in Methanol Melatonine, 99% DB01065 S1204 MolPort-000-737-883 EINECS 200-797-7 SMR000326666 4-ACETAMIDO-4'-ISOTHIO-CYANATOSTILBENE-2,2'-DISULFONIC ACID N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-acetamide Guna-dermo (Salt/Mix) Spectrum_000185 AB00053279 NCGC00015680-02 HMS3370J20 HMS501B15 TNP00300 Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)- (9CI) NCGC00015680-13 IN1244 WLN: T56 BMJ D2MV1 GO1 Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]-(6CI,8CI) NCGC00090727-04 KBio3_002226 ARONIS24462 NCGC00261472-01 L001261 BRD-K97530723-001-11-8 NSC113928 M1105 CHEBI:16796 Prestwick2_000458 Melatonin, powder, >=98% (TLC) D08170 PubChem18245 Melatonin, British Pharmacopoeia (BP) Reference Standard MFCD00005655 DRLFMBDRBRZALE-UHFFFAOYSA-N SCHEMBL19018 005M655 N-(2-(5-methoxyindol-3-yl)ethyl)-Acetamide FT-0628191 SPECTRUM1500690 5-Methoxy-N-acetyltryptamine N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide HMS1921E04 SR-01000075559-6 AB0007332 NCGC00015680-05 AC1L1A9Q NCGC00015680-08 HY-B0075 Tox21_201527 Acetamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- NCGC00015680-16 KB-178582 [3H]-melatonin ACT03490 NCGC00090727-07 KM1545 BCP28154 NINDS_000353 LP00787 BSPBio_003006 Oprea1_814234 Melapure ChemDiv2_003916 PREVENTION 1 (MELATONIN) (PREVENTION 1) Melatonin (synth.) standard-grade Melatonina (TN) D0M9SI RTC-063565 MLS001055382 DSSTox_RID_76585 Sleep Right N-acetyl-5-methoxy-tryptamine Melatonine GTPL224 Spectrum4_000066 Nature'S Harmony HMS2233D23 ST057260 HMS3654A22 SW196607-4 ACE073 NCGC00015680-11 IDI1_000353 UNII-JL5DK93RCL Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- NCGC00090727-02 KBio2_003233 {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide AKOS000276269 NCGC00256404-01 KS-1454 BPBio1_000590 NSC-113928 M-1200 CCG-38837 Prestwick0_000458 Melatonex, 73-31-4 CS-1769 PREVENTION 4 (MELATONIN) Melatonin solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material Melatonine; Disodium 4-acetamido-4'-isothiocyanato-stilben-2,2'-disulfonate SBB003265 MT6 EU-0100787 SPBio_001527 4CN-3100 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide HMS1380B22 SR-01000075559 AB00053279-10 NCGC00015680-03 [ 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
Ki	0.24 nM	PMID9618428	BindingDB
Ki	0.25 nM	PMID9618428	BindingDB

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218