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	Kappa-type opioid receptor
Species	Rattus norvegicus (Rat)
Gene	Oprk1
Synonym	K-OR-1 kappa receptor KOP KOPr KOR-1 OP2 [ Show all ]
Disease	N/A for non-human GPCRs
Length	380
Amino acid sequence	MESPIQIFRGEPGPTCAPSACLLPNSSSWFPNWAESDSNGSVGSEDQQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSAVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLASSVGISAIVLGGTKVREDVDVIECSLQFPDDEYSWWDLFMKICVFVFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITKLVLVVVAVFIICWTPIHIFILVEALGSTSHSTAVLSSYYFCIALGYTNSSLNPVLYAFLDENFKRCFRDFCFPIKMRMERQSTNRVRNTVQDPASMRDVGGMNKPV
UniProt	P34975
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	CHEMBL3614
IUPHAR	318
DrugBank	N/A

Ligand

Name	CHEMBL3634917
Molecular formula	C69H107N23O13
IUPAC name	(2S)-1-[(2S)-2-[[2-acetamido-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight	1466.76
Hydrogen bond acceptor	18
Hydrogen bond donor	20
XlogP	-3.1
Synonyms	BDBM50133217
Inchi Key	CYQSLOXDHLROCC-VRASZPPSSA-N
Inchi ID	InChI=1S/C69H107N23O13/c1-41(2)34-52(91-63(102)53(36-43-16-6-4-7-17-43)86-57(96)40-82-56(95)39-84-60(99)51(35-44-25-27-46(94)28-26-44)81-37-45-18-8-5-9-19-45)62(101)89-49(22-13-31-79-68(74)75)61(100)88-48(21-12-30-78-67(72)73)59(98)83-38-54(85-42(3)93)64(103)90-50(23-14-32-80-69(76)77)66(105)92-33-15-24-55(92)65(104)87-47(58(71)97)20-10-11-29-70/h4-9,16-19,25-28,41,47-55,81,94H,10-15,20-24,29-40,70H2,1-3H3,(H2,71,97)(H,82,95)(H,83,98)(H,84,99)(H,85,93)(H,86,96)(H,87,104)(H,88,100)(H,89,101)(H,90,103)(H,91,102)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t47-,48-,49-,50-,51-,52-,53-,54?,55-/m0/s1
PubChem CID	122196440
ChEMBL	CHEMBL3634917
IUPHAR	N/A
BindingDB	50133217
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
FC	3.3 -	PMID26491810	ChEMBL
Ki	28.6 nM	PMID26491810	ChEMBL
Ki	29.0 nM	PMID26491810	BindingDB

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