Zhang Lab

National University of Singapore

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	Oxytocin receptor
Species	Rattus norvegicus (Rat)
Gene	Oxtr
Synonym	OT receptor OT-R OTR
Disease	N/A for non-human GPCRs
Length	388
Amino acid sequence	MEGTPAANWSVELDLGSGVPPGEEGNRTAGPPQRNEALARVEVAVLCLILFLALSGNACVLLALRTTRHKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLGTWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYVTWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAAEGNDAAGGAGRAALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDVNAPKEASAFIIAMLLASLNSCCNPWIYMLFTGHLFHELVQRFFCCSARYLKGSRPGETSVSKKSNSSTFVLSRRSSSQRSCSQPSSA
UniProt	P70536
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	CHEMBL3996
IUPHAR	369
DrugBank	N/A

Ligand

Name	Mozavaptan
Molecular formula	C27H29N3O2
IUPAC name	N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
Molecular weight	427.548
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.5
Synonyms	CAS-137975-06-5 DSSTox_CID_31430 HY-18346 Mozavaptan [INN] N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-methylbenzamide RL01669 4CA-0941 AK326129 CHEMBL420762 DTXSID8057641 KS-00000XI4 N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide NCGC00262931-02 SCHEMBL1649322 5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine AS-35085 Benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl- D0F4NS FT-0652996 MolPort-019-991-660 N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methyl-benzamide OPC31260 2563AH AC-4255 CHEBI:135694 DSSTox_GSID_57641 I06-1501 N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-benzamide s2920 5-(dimethylamino)-1-(4-(2-methylbenzamido)benzoyl)-2,3,4,5-tetrahydro-1h-benzazepine AKOS015895761 BCP06718 CM0159 EBD17887 L001435 N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide Opc 31260 Tox21_113926 137975-06-5 975M065 C27H29N3O2 D0IW7O GTPL2197 N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide Q-101868 AC1L3OOQ DSSTox_RID_97316 KB-55102 N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide NCGC00262931-01 SB18801 5-(Dimethylamino)-1-[4-(2-methylbenzamido)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine AN-12174 BDBM35714 CS-6286 EX-A1127 LS-26673 N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide Opc-31260 VA11331 A807320 [ Show all ]
Inchi Key	WRNXUQJJCIZICJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
PubChem CID	119369
ChEMBL	CHEMBL420762
IUPHAR	2197
BindingDB	35714
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	1550.0 nM	PMID9223568	BindingDB

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