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GPCR

Name	Substance-P receptor
Species	Homo sapiens (Human)
Gene	TACR1
Synonym	NK-1 receptor Tachykinin receptor 1 TAC1R SPR Substance P receptor neurokinin receptor 1 NK1R NK-1R NK1 receptor [ Show all ]
Disease	Cough Depression Depression; Anxiety Diabetes Eczema Nausea; Vomiting Emesis; Irritable bowel syndrome Incontinence; Anxiety disorder; Chemotherapyinduced emesis; Major depressive disorder Influenza virus Irritable bowel syndrome; Chemo therapy induced emesis; Gastric motility disorder Major depressive disorder Migraine Urinary incontinence Chemotherapy-induced nausea Cancer pain Alcohol use disorders Asthma Emesis Overactive bladder disorder Pain Respiratory tract inflammation Schizophrenia Severe mood disorders; Depression Unspecified Brain injury Mood disorder [ Show all ]
Length	407
Amino acid sequence	MDNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGAHEEEPEDGPKATPSSLDLTSNCSSRSDSKTMTESFSFSSNVLS
UniProt	P25103
Protein Data Bank	2ksa, 6e59, 6hlo, 2ks9, 6hlp, 6hll, 2ksb
GPCR-HGmod model	P25103
3D structure model	This structure is from PDB ID 2ksa.
BioLiP	BL0101802, BL0437915, BL0437914, BL0437913, BL0434896, BL0101803, BL0101801
Therapeutic Target Database	T47094
ChEMBL	CHEMBL249
IUPHAR	360
DrugBank	BE0000384

Ligand

Name	CP-99994
Molecular formula	C19H24N2O
IUPAC name	(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
Molecular weight	296.414
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	2.9
Synonyms	(2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine GTPL2102 (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine CP 99994 Tritiated-(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine (+/-)(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine (2S,3S)-3-(2-methoxybenzyl)amino-2-phenylpiperdine (2S,3S)-N-(2-methoxybenzyl)-2-phenylpiperidin-3-amine AKOS027453648 D05ETM (2-Methoxy-benzyl)-((1R,4S)-2-phenyl-piperidin-4-yl)-amine 136982-36-0 CHEMBL441225 NCGC00370844-01 (+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine (2S, 3S)-3-(2-methoxybenzylamino)-2-phenylpiperidine 5KM4QA7RZC UNII-5KM4QA7RZC (-) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine (2s,3s)-3-(2-methoxybenzyl)amino-2-phenylpiperidine (2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine BDBM50000041 DTQNEFOKTXXQKV-HKUYNNGSSA-N (2-Methoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine Cis-3-(2-methoxybenzylamino)-2-phenylpiperidine SCHEMBL1282327 (+)-(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine (2S,3S)-3-(2-Methoxy-benzyloxy)-2-phenyl-piperidine (2s,3s)-cis-3-(2-methoxybenzylamino)-2-phenylpiperidine AC1NSJX2 CP99994 ZINC22441784 (-)-(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine [ Show all ]
Inchi Key	DTQNEFOKTXXQKV-HKUYNNGSSA-N
Inchi ID	InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
PubChem CID	5311057
ChEMBL	CHEMBL441225
IUPHAR	2102
BindingDB	50000041
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
ED50	0.018 mg.kg-1	PMID8544174	ChEMBL
IC50	0.1698 nM	PMID9733486	ChEMBL
IC50	0.17 nM	PMID21413804, PMID9733486	BindingDB,ChEMBL
IC50	0.2 nM	PMID7543579	BindingDB,ChEMBL
IC50	0.49 nM	PMID9871670	BindingDB
IC50	0.49 nM	PMID9871670	ChEMBL
IC50	0.5 nM	, PMID8627597, PMID7535362, PMID8709125, Bioorg. Med. Chem. Lett., (1995) 5:13:1345	BindingDB,ChEMBL
IC50	0.6 nM	Bioorg. Med. Chem. Lett., (1995) 5:3:209, PMID15481976	BindingDB,ChEMBL
IC50	0.6 nM	N/A	BindingDB
IC50	0.63 nM	PMID17967540	BindingDB,ChEMBL
IC50	1.0 nM	, Bioorg. Med. Chem. Lett., (1994) 4:16:1917	BindingDB,ChEMBL
Kd	1.259 nM	Bioorg. Med. Chem. Lett., (1997) 7:2:203	ChEMBL
Kd	501187000.0 nM	Bioorg. Med. Chem. Lett., (1997) 7:2:203	ChEMBL
Ki	<10000.0 nM	PMID1282570	BindingDB,ChEMBL
Ki	0.17 nM	Bioorg. Med. Chem. Lett., (1995) 5:22:2671, PMID1282570	ChEMBL
Ki	0.17 nM	N/A	BindingDB
Ki	0.199526 - 0.501187 nM	PMID9190866, PMID12206858	IUPHAR
Ki	0.2512 nM	Bioorg. Med. Chem. Lett., (1995) 5:12:1271, PMID8544174	ChEMBL
Ki	0.3981 nM	Bioorg. Med. Chem. Lett., (1996) 6:1:13, Bioorg. Med. Chem. Lett., (1996) 6:2:161	ChEMBL
Ki	0.398107 nM	N/A	BindingDB
Ki	0.48 nM	PMID1282570	BindingDB,ChEMBL
Ki	0.7943 nM	Bioorg. Med. Chem. Lett., (1995) 5:22:2671	ChEMBL
Ki	0.794328 nM	N/A	BindingDB
Ki	1.5 nM	, Bioorg. Med. Chem. Lett., (1994) 4:15:1865	BindingDB,ChEMBL

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