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Name | CHEMBL413433 |
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Molecular formula | C69H107N19O18 |
IUPAC name | (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid |
Molecular weight | 1490.73 |
Hydrogen bond acceptor | 21 |
Hydrogen bond donor | 19 |
XlogP | -4.2 |
Synonyms | Ac-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH BDBM50281784 |
Inchi Key | RRTZPPRZGZMOKX-RUKDGMRJSA-N |
Inchi ID | InChI=1S/C69H107N19O18/c1-6-38(4)56(64(102)85-51(67(105)106)33-37(2)3)86-61(99)49(35-41-20-24-43(91)25-21-41)84-63(101)53-17-12-32-88(53)66(104)47(15-10-30-77-69(74)75)81-57(95)44(14-9-29-76-68(72)73)80-62(100)52-16-11-31-87(52)65(103)46(13-7-8-28-70)82-60(98)50(36-54(71)92)83-58(96)45(26-27-55(93)94)79-59(97)48(78-39(5)89)34-40-18-22-42(90)23-19-40/h18-25,37-38,44-53,56,90-91H,6-17,26-36,70H2,1-5H3,(H2,71,92)(H,78,89)(H,79,97)(H,80,100)(H,81,95)(H,82,98)(H,83,96)(H,84,101)(H,85,102)(H,86,99)(H,93,94)(H,105,106)(H4,72,73,76)(H4,74,75,77)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+/m1/s1 |
PubChem CID | 44385863 |
ChEMBL | CHEMBL413433 |
IUPHAR | N/A |
BindingDB | 50281784 |
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. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
303521 | Neurotensin receptor type 1 | O88319 | Ntsr1 | Mus musculus (Mouse) | 424 |
zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417