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	Substance-K receptor
Species	Homo sapiens (Human)
Gene	TACR2
Synonym	NK2 receptor Neurokinin A receptor Tachykinin receptor 2 TAC2R Substance K receptor SP-E receptor SKR Neurokinin B receptor NK-2 receptor NKNAR NK-2R [ Show all ]
Disease	Urinary incontinence Pain Unspecified Irritable bowel syndrome with diarrhoea Irritable bowel syndrome Infantile colics; Postoperative ileus Depression; Anxiety Depression; Acute or chronic pain; Anxiety disorders; Urinary incontinence Chronic obstructive pulmonary disease Asthma Anxiety disorder [ Show all ]
Length	398
Amino acid sequence	MGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
UniProt	P21452
Protein Data Bank	N/A
GPCR-HGmod model	P21452
3D structure model	This predicted structure model is from GPCR-EXP P21452.
BioLiP	N/A
Therapeutic Target Database	T52790
ChEMBL	CHEMBL2327
IUPHAR	361
DrugBank	BE0002222

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	Talnetant, >=98% (HPLC) (-)-(S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline4-carboxamide 4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]- GTPL2132 SB-223,412 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 MolPort-035-758-899 Talnetant (SB 223412) 174636-26-1 4-Quinolinecaeboxamide, 3-hydroxy-2-phenyl-N-((1S)-1-phenylpropyl)- BDBM50051293 EX-A894 NCGC00370774-02 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 SB-2234 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 N-((S)-alpha-Ethylbenzyl)-3-hydroxy-2-phenylcinchoninamide 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 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 KS-000000JS SB-223412 (S)-N-(alpha-ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide 3-Hydroxy-2-phenyl-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide API0009256 D0K5HI N-(alpha-Ethylbenzyl)-3-hydroxy-2-phenylquinoline-4-carboxamide [ 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
Ki	<10000.0 nM	PMID19817444	BindingDB,ChEMBL
Ki	125.893 - 158.489 nM	PMID9190866	IUPHAR
Ki	144.0 nM	PMID9190866, PMID11356103, PMID8691422	BindingDB,ChEMBL
Ki	3700.0 nM	PMID21376585	BindingDB,ChEMBL
Ki	3981.0 nM	PMID25738882	BindingDB
Ki	3981.07 nM	PMID25738882	ChEMBL

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