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Name | KiSS-1 receptor |
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Species | Homo sapiens (Human) |
Gene | KISS1R |
Synonym | Metastin receptor Kisspeptins receptor kisspeptin receptor KiSS1-derived peptide receptor KiSS-1R [ Show all ] |
Disease | Prostate cancer |
Length | 398 |
Amino acid sequence | MHTVATSGPNASWGAPANASGCPGCGANASDGPVPSPRAVDAWLVPLFFAALMLLGLVGNSLVIYVICRHKPMRTVTNFYIANLAATDVTFLLCCVPFTALLYPLPGWVLGDFMCKFVNYIQQVSVQATCATLTAMSVDRWYVTVFPLRALHRRTPRLALAVSLSIWVGSAAVSAPVLALHRLSPGPRAYCSEAFPSRALERAFALYNLLALYLLPLLATCACYAAMLRHLGRVAVRPAPADSALQGQVLAERAGAVRAKVSRLVAAVVLLFAACWGPIQLFLVLQALGPAGSWHPRSYAAYALKTWAHCMSYSNSALNPLLYAFLGSHFRQAFRRVCPCAPRRPRRPRRPGPSDPAAPHAELLRLGSHPAPARAQKPGSSGLAARGLCVLGEDNAPL |
UniProt | Q969F8 |
Protein Data Bank | N/A |
GPCR-HGmod model | Q969F8 |
3D structure model | This predicted structure model is from GPCR-EXP Q969F8. |
BioLiP | N/A |
Therapeutic Target Database | T39123 |
ChEMBL | CHEMBL5413 |
IUPHAR | 266 |
DrugBank | N/A |
Name | CHEMBL3956072 |
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Molecular formula | C57H78N16O13S |
IUPAC name | (2S)-2-[[(4R)-3-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide |
Molecular weight | 1227.41 |
Hydrogen bond acceptor | 15 |
Hydrogen bond donor | 16 |
XlogP | -0.2 |
Synonyms | BDBM50196462 SCHEMBL12626726 |
Inchi Key | JCMJMXSBYAGRAE-BSOXWMAXSA-N |
Inchi ID | InChI=1S/C57H78N16O13S/c1-30(2)22-41(50(80)65-39(16-11-21-62-56(60)61-5)49(79)66-40(48(59)78)25-35-27-63-38-15-10-9-14-37(35)38)69-57(86)72-71-52(82)42(23-33-12-7-6-8-13-33)68-54(84)47(31(3)74)70-51(81)43(26-46(58)77)67-53(83)45-28-87-29-73(45)55(85)44(64-32(4)75)24-34-17-19-36(76)20-18-34/h6-10,12-15,17-20,27,30-31,39-45,47,63,74,76H,11,16,21-26,28-29H2,1-5H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,80)(H,66,79)(H,67,83)(H,68,84)(H,70,81)(H,71,82)(H3,60,61,62)(H2,69,72,86)/t31-,39+,40+,41+,42+,43+,44-,45+,47+/m1/s1 |
PubChem CID | 57653056 |
ChEMBL | CHEMBL3956072 |
IUPHAR | N/A |
BindingDB | 50196462 |
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 |
---|---|---|---|
EC50 | 2.3 nM | PMID27589480 | BindingDB,ChEMBL |
zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417