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 ●DMFold ●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

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-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 96345
Molecular formula	C28H32N2O
IUPAC name	(2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
Molecular weight	412.577
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	5.4
Synonyms	((S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine (2S,3S)-N-(2-methoxyphenyl)methyl-2-diphenylmethyl-1-azabicyclo[2.2.2]octan-3-amine API0010271 CP-96345 LS-22481 (2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine 132746-60-2 CHEMBL16192 D03SXN SCHEMBL675159 (2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]quinuclidin-3-amine AC1L2XRE i(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine ZINC19361055 (+)(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine (2S-cis)-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine BDBM50000040 CP-96345, >=98% (HPLC) MolPort-023-276-594 (2S,3S)-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 2-(Diphenylmethyl)-N-((2-methoxyphenyl)methyl)-1-azabicyclo(2.2.2)octan-3-amine CP 96,345 FLNYLINBEZROPL-NSOVKSMOSA-N UNII-W22ILA2I52 ((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine (2S,3S)-cis-2-(Diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine AKOS024457323 CP-96,345 J-006217 (-) (2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methoxy-benzyl)-amine 1-Azabicyclo(2.2.2)octan-3-amine, 2-(diphenylmethyl)-N-((2-methoxyphenyl)methyl)-, (2S-cis)- cp96345 NCGC00371069-01 (2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine CP 96344 FT-0665204 W22ILA2I52 [ Show all ]
Inchi Key	FLNYLINBEZROPL-NSOVKSMOSA-N
Inchi ID	InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
PubChem CID	104943
ChEMBL	CHEMBL16192
IUPHAR	N/A
BindingDB	50000040
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
IC50	0.2 nM	PMID8393115	BindingDB,ChEMBL
IC50	0.33 nM	Bioorg. Med. Chem. Lett., (1996) 6:8:951	ChEMBL
IC50	0.33 nM	N/A	BindingDB
IC50	0.35 nM	PMID8576917	ChEMBL
IC50	0.4 nM	PMID8576917, PMID8627597, PMID7513763	BindingDB,ChEMBL
IC50	0.45 nM	PMID7535362	BindingDB,ChEMBL
IC50	0.48 nM	PMID7520943	ChEMBL
IC50	0.5 nM	, PMID7535362	BindingDB
IC50	0.5 nM	PMID7535362, Bioorg. Med. Chem. Lett., (1993) 3:12:2707, Bioorg. Med. Chem. Lett., (1993) 3:6:1361, Bioorg. Med. Chem. Lett., (1995) 5:6:599, Bioorg. Med. Chem. Lett., (1994) 4:16:1917	ChEMBL
IC50	0.52 nM	, Bioorg. Med. Chem. Lett., (1994) 4:9:1153	BindingDB,ChEMBL
IC50	0.66 nM	PMID24075145	ChEMBL
IC50	0.66 nM	PMID24075145	BindingDB
IC50	0.676 nM	PMID9733486	BindingDB
IC50	0.6761 nM	PMID9733486	ChEMBL
IC50	0.7 nM	, Bioorg. Med. Chem. Lett., (1994) 4:21:2545	BindingDB,ChEMBL
IC50	0.77 nM	PMID1378901	BindingDB,ChEMBL
IC50	0.8 nM	PMID7490729	BindingDB
IC50	0.8 nM	PMID7490729	ChEMBL
IC50	2.0 nM	Bioorg. Med. Chem. Lett., (1994) 4:6:839,	BindingDB,ChEMBL
IC50	3.4 nM	, Bioorg. Med. Chem. Lett., (1991) 1:2:129	BindingDB,ChEMBL
IC50	3.8 nM	, Bioorg. Med. Chem. Lett., (1991) 1:2:129	BindingDB,ChEMBL
IC50	4.2 nM	, Bioorg. Med. Chem. Lett., (1993) 3:5:921	BindingDB,ChEMBL
IC50	9.0 nM	PMID7490729	ChEMBL
IC50	10.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:14:1623	BindingDB,ChEMBL
IC50	16.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:14:1623	BindingDB,ChEMBL
IC50	22.0 nM	PMID7535362	BindingDB,ChEMBL
IC50	81000.0 nM	, Bioorg. Med. Chem. Lett., (1991) 1:2:129	BindingDB,ChEMBL
Kd	0.316 nM	PMID8576917	BindingDB
Kd	0.3162 nM	PMID8576917	ChEMBL
Kd	1.995 nM	PMID1378901	ChEMBL
Kd	2.0 nM	PMID1378901	BindingDB
Kd	5.37 nM	PMID22574973	BindingDB,ChEMBL
Ki	0.4 nM	PMID22574973	BindingDB,ChEMBL
Ki	0.66 nM	PMID1282570	BindingDB,ChEMBL
Ki	1.1 nM	PMID1282570	BindingDB,ChEMBL
Ki	3.1 nM	PMID11266164	BindingDB,ChEMBL
Ratio	44.0 -	PMID7535362	ChEMBL