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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	MDL-105212
Molecular formula	C34H39Cl2N3O5
IUPAC name	1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
Molecular weight	640.602
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.7
Synonyms	MDL 104,335 (S)-enantiomer 1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide BDBM50290297 SCHEMBL4208407 3-((E)-3-Carboxy-3-phenyl-allyl)-4,6-dichloro-1H-indole-2-carboxylic acid CHEMBL539021 AC1L4BI6 ZINC3946365 1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-4-phenyl-piperidine-4-carboxylic acid amide MDL 103,392A racemate BDBM50175494 PDSP2_000651 1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-4-phenyl-piperidine-4-carboxylic acid amide; hydrochloride CHEMBL330366 [ Show all ]
Inchi Key	WZMVQZJKOVPVGZ-XIFFEERXSA-N
Inchi ID	InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1
PubChem CID	153996
ChEMBL	CHEMBL330366
IUPHAR	N/A
BindingDB	50290297, 50175494
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	8.0 nM	, Bioorg. Med. Chem. Lett., (1997) 7:22:2819	BindingDB,ChEMBL
IC50	8.4 nM	, Bioorg. Med. Chem. Lett., (1996) 6:8:951	BindingDB,ChEMBL
IC50	19.0 nM	N/A	BindingDB
Ki	1.0 nM	PMID11591520	BindingDB,ChEMBL
Ki	21.0 nM	PMID8627566	BindingDB
Ki	760.0 nM	PMID8627566	BindingDB
pKB	6.4 -	PMID11591520	ChEMBL

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