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	Homo sapiens (Human)
Gene	OPRK1
Synonym	K-OR-1 KOPr OP2 KOP KOR-1 Kappa receptor [ Show all ]
Disease	Obesity Opiate dependence Inflammatory bowel disease Erythema Diarrhea-predominant IBS Unspecified Bipolar disorder Alcohol use disorders Pain Substance dependence Neurodegenerative disease [ Show all ]
Length	380
Amino acid sequence	MDSPIQIFRGEPGPTCAPSACLPPNSSAWFPGWAEPDSNGSAGSEDAQLEPAHISPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVISIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGSREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSTSHSTAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFPLKMRMERQSTSRVRNTVQDPAYLRDIDGMNKPV
UniProt	P41145
Protein Data Bank	6b73, 4djh
GPCR-HGmod model	P41145
3D structure model	This structure is from PDB ID 6b73.
BioLiP	BL0402244,BL0402246, BL0224693,BL0224694, BL0402243,BL0402245
Therapeutic Target Database	T60693
ChEMBL	CHEMBL237
IUPHAR	318
DrugBank	BE0000632

Ligand

Name	MLS001207850
Molecular formula	C14H12ClN3O
IUPAC name	4-chloro-N-[(E)-1-pyridin-2-ylethylideneamino]benzamide
Molecular weight	273.72
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.9
Synonyms	4-chloro-N-[1-(2-pyridinyl)ethylideneamino]benzamide CHEMBL3192432 SR-01000357044-1 AKOS000514617 MolPort-001-032-805 4-chloranyl-N-(1-pyridin-2-ylethylideneamino)benzamide BRPAABKVWTVIPX-LICLKQGHSA-N SMR000513349 4-Chloro-N'-[(E)-1-(2-pyridinyl)ethylidene]benzohydrazide # 4-chloro-N-[1-(2-pyridyl)ethylideneamino]benzamide cid_571783 ST50299365 BAS 00296243 MolPort-019-783-399 4-Chloro-benzoic acid (1-pyridin-2-yl-ethylidene)-hydrazide SR-01000357044 4-chloro-N-(1-pyridin-2-ylethylideneamino)benzamide 4-Chlorobenzoic acid(1-pyridin-2-ylethylidene)-hydrazide STK446818 BDBM60275 N-((1E)-2-(2-pyridyl)-1-azaprop-1-enyl)(4-chlorophenyl)carboxamide 4-chloro-N'-[(1E)-1-(pyridin-2-yl)ethylidene]benzohydrazide [ Show all ]
Inchi Key	BRPAABKVWTVIPX-LICLKQGHSA-N
Inchi ID	InChI=1S/C14H12ClN3O/c1-10(13-4-2-3-9-16-13)17-18-14(19)11-5-7-12(15)8-6-11/h2-9H,1H3,(H,18,19)/b17-10+
PubChem CID	9590741
ChEMBL	CHEMBL3192432
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<32000.0 nM	PubChem BioAssay data set	ChEMBL
IC50	1060.0 nM	PubChem BioAssay data set	ChEMBL

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