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	haloprogin
Molecular formula	C9H4Cl3IO
IUPAC name	1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene
Molecular weight	361.384
Hydrogen bond acceptor	1
Hydrogen bond donor	0
XlogP	4.6
Synonyms	Haloprogin (JAN/USAN/INN) Haloproginum [INN-Latin] KBio2_002365 Mycanden (TN) 2,4,5-Trichlorophenyl .gamma.-iodopropargyl ether NSC100071 3-Iodo-2-propynyl 2,5-trichlorophenyl ether WLN: I1UU2OR BG DG EG AN-47592 BRD-K13238168-001-01-2 component of Halotex DSSTox_RID_81972 Ether, 3-iodo-2-propynyl 2,4,5-trichlorophenyl Haloprogina Halotex (TN) KBioSS_002369 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene NCGC00181134-01 2,4,5-Trichlorophenyl-gamma-iodopropargyl ether Prestwick_232 AC1L1G7Q BDBM50194601 CAS-777-11-7 D06ZAY Haloprogen Haloprogine [INN-French] IDI1_000762 M-1028 (Meiji) 1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene NSC 100071 2,5-Trichlorophenyl iodopropargyl ether Tox21_112741 AKOS030627167 Benzene,1,2,4-trichloro-5-[(3-iodo-2-propynyl)oxy] DSSTox_CID_26865 Haloprogin [USAN:INN:JAN] Halotex KBio2_004933 (3-Iod-2-propinyl)-(2,4,5-trichlorphenyl)ether Mycilan 2,4,5-Trichlorophenyl gamma-iodopropargil ether Polik 777-11-7 Z3201 API0008981 BRN 1976771 CTETYYAZBPJBHE-UHFFFAOYSA-N DTXSID9046865 Ether,4,5-trichlorophenyl Haloprogina [INN-Spanish] HMS3713A06 LS-67855 1,2,4-trichloro-5-(3-iodoprop-2-ynyloxy)benzene NCGC00181134-02 2,5-Trichlorophenyl .gamma.-iodopropargil ether SCHEMBL3649 AC1Q3I91 Benzene, 1,2,4-trichloro-5-((3-iodo-2-propynyl)oxy)- CCG-220402 DB00793 Haloproginum KBio1_000762 Mycanden 2,4,5-Trichlorophenyl .gamma.-iodopropargil ether NSC-100071 3-Iodo-2-propynyl 2,4,5-trichlorophenyl ether UNII-AIU7053OWL aloprogen Benzene,2,4-trichloro-5-[(3-iodo-2-propynyl)oxy]- CHEMBL1289 DSSTox_GSID_46865 Haloprogin [USAN:USP:INN:JAN] Halotex (Salt/Mix) KBio2_007501 1,2,4-Trichloro-5-(3-iodo-prop-2-ynyloxy)-benzene Mycilan (TN) 2,4,5-Trichlorophenyl iodopropargyl ether Polik (TN) 777H117 ZINC1530649 BCP20218 C9H4Cl3IO D00339 EINECS 212-286-6 FCH1325214 Haloprogine HMS502G04 M 1028 1,2,4-trichloro-5-[(3-iodo-2-propynyl) oxy]benzene NINDS_000762 2,5-Trichlorophenyl .gamma.-iodopropargyl ether Spectrum_001852 AIU7053OWL Benzene, 1,2,4-trichloro-5-[(3-iodo-2-propynyl)oxy]- CHEBI:5614 DivK1c_000762 [ Show all ]
Inchi Key	CTETYYAZBPJBHE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
PubChem CID	3561
ChEMBL	CHEMBL1289
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	1147.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	459.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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