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GLASS

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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.
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GPCR

Name	Substance-K receptor
Species	Mus musculus (Mouse)
Gene	Tacr2
Synonym	TAC2R Substance K receptor SP-E receptor SKR NKNAR NK2 receptor NK-2R NK-2 receptor Neurokinin B receptor neurokinin A receptor Tachykinin receptor 2 [ Show all ]
Disease	N/A for non-human GPCRs
Length	384
Amino acid sequence	MGAHASVTDTNILSGLESNATGVTAFSMPGWQLALWATAYLALVLVAVTGNATVIWIILAHERMRTVTNYFIINLALADLCMAAFNATFNFIYASHNIWYFGSTFCYFQNLFPVTAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAVIWLVALALASPQCFYSTITVDQGATKCVVAWPNDNGGKMLLLYHLVVFVLIYFLPLVVMFAAYSVIGLTLWKRAVPRHQAHGANLRHLQAKKKFVKAMVLVVVTFAICWLPYHLYFILGTFQEDIYYRKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWGTPTEEDRLELTHTPSISRRVNRCHTKETLFMTGDMTHSEATNGQVGGPQDGEPAGP
UniProt	P30549
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	CHEMBL2813
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL315923
Molecular formula	C33H38Cl2N4O5
IUPAC name	1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-pyridin-4-ylpiperidine-4-carboxamide
Molecular weight	641.59
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	4.6
Synonyms	PINXYVGXMYFCOO-UHFFFAOYSA-N 1-{2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-2,3,5,6-tetrahydro-1H-[4,4'']bipyridinyl-4-carboxylic acid amide 1-[2-[3-(3,4-dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl]-4-(pyridin-4-y1)-piperidine-4-carboxylic acid amide SCHEMBL8352868 1-[2-[3-(3,4-dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl]-4-(pyridin-4-yl)-piperidine-4-carboxylic acid amide BDBM50290305 [ Show all ]
Inchi Key	PINXYVGXMYFCOO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H38Cl2N4O5/c1-42-27-18-22(19-28(43-2)29(27)44-3)30(40)39-17-9-32(21-39,24-4-5-25(34)26(35)20-24)8-14-38-15-10-33(11-16-38,31(36)41)23-6-12-37-13-7-23/h4-7,12-13,18-20H,8-11,14-17,21H2,1-3H3,(H2,36,41)
PubChem CID	44319306
ChEMBL	CHEMBL315923
IUPHAR	N/A
BindingDB	50290305
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	16.0 nM	N/A	BindingDB
IC50	16.4 nM	Bioorg. Med. Chem. Lett., (1997) 7:19:2531	ChEMBL

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