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Name | Substance-P receptor |
---|---|
Species | Homo sapiens (Human) |
Gene | TACR1 |
Synonym | NK-1 receptor Tachykinin receptor 1 TAC1R SPR Substance P receptor [ Show all ] |
Disease | Cough Depression Depression; Anxiety Diabetes Eczema [ 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 |
Name | CHEMBL583102 |
---|---|
Molecular formula | C60H81N13O14S2 |
IUPAC name | (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid |
Molecular weight | 1272.51 |
Hydrogen bond acceptor | 18 |
Hydrogen bond donor | 13 |
XlogP | -0.8 |
Synonyms | (5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidazol-5-yl)methyl)-32-amino-14,17,20-tribenzyl-5-carbamoyl-23-(carboxymethyl)-8-isobutyl-15-methyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31-nonaoxo-2-thia-6,9,12,15,18,21,24,27,30-nonaazatetratriaco BDBM50299467 (MePhe7)neurokinin B |
Inchi Key | FWEMQPXASKKIMV-UILVTTEASA-N |
Inchi ID | InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 |
PubChem CID | 10102903 |
ChEMBL | CHEMBL583102 |
IUPHAR | N/A |
BindingDB | 50299467 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
Parameter | Value | Reference | Database source |
---|---|---|---|
Inhibition | >10.0 % | PMID23473945, PMID25247671 | ChEMBL |
Ki | <10000.0 nM | PMID22574973 | BindingDB,ChEMBL |
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