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	Talnetant
Molecular formula	C25H22N2O2
IUPAC name	3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Molecular weight	382.463
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	5.7
Synonyms	MolPort-035-758-899 SB223412 (S)-(-)-N-(alpha-ethylbenzyl)-3-hydroxy-2phenyl-4-quinoline carboxamide 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide AC1NSKLU CS-1638 NCGC00370774-02 Talnetant (SB 223412) 174636-26-1 4-Quinolinecaeboxamide, 3-hydroxy-2-phenyl-N-((1S)-1-phenylpropyl)- BDBM50051293 EX-A894 SB-2234 UNII-CZ3T9T146K (-)-3-Hydroxy-2-phenyl-N-[1(S)-phenylpropyl]quinoline-4-carboxamide 3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide 4080AH CHEMBL10188 HY-14552 N-((S)-alpha-Ethylbenzyl)-3-hydroxy-2-phenylcinchoninamide SCHEMBL74220 (S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid ((S)-1-phenyl-propyl)-amide AKOS024458283 CZ3T9T146K SB 223412 Talnetant [INN] (-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 174636-32-9 4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-(1-phenylpropyl)-, (S)- BIAVGWDGIJKWRM-FQEVSTJZSA-N FT-0700462 KS-000000JS SB-223412 ZINC1543566 (S)-(-)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenyl-4-quinoline carboxamide 3-hydroxy-2-phenyl-n-[(1S)-1-phenylpropyl]-4-quinolinecarboxamide CJ-05289 N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide (S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide API0009256 D0K5HI SB-223,412 Talnetant, >=98% (HPLC) (-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline4-carboxamide 4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]- GTPL2132 [ Show all ]
Inchi Key	BIAVGWDGIJKWRM-FQEVSTJZSA-N
Inchi ID	InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
PubChem CID	5311424
ChEMBL	CHEMBL10188
IUPHAR	2132
BindingDB	50051293
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	12.0 %	PMID25738882	ChEMBL

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