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Name | CHEMBL413205 |
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Molecular formula | C73H79N11O13S |
IUPAC name | (6S)-2-amino-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-benzamido-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-7-oxoheptanimidothioic acid |
Molecular weight | 1350.56 |
Hydrogen bond acceptor | 16 |
Hydrogen bond donor | 11 |
XlogP | 7.6 |
Synonyms | N/A |
Inchi Key | ACZUPCJVIWXWMD-QLEOZAFXSA-N |
Inchi ID | InChI=1S/C73H79N11O13S/c1-3-4-22-55(63(75)87)79-68(92)59-25-14-33-83(59)71(94)60-26-15-34-84(60)70(93)58(35-42-16-7-5-8-17-42)82-67(91)57(36-44-40-76-54-23-12-11-20-48(44)54)81-64(88)41(2)77-66(90)56(80-65(89)43-18-9-6-10-19-43)24-13-21-53(74)69(98)78-45-27-30-50-49(37-45)72(95)97-73(50)51-31-28-46(85)38-61(51)96-62-39-47(86)29-32-52(62)73/h5-12,16-20,23,27-32,37-41,53,55-60,76,85-86H,3-4,13-15,21-22,24-26,33-36,74H2,1-2H3,(H2,75,87)(H,77,90)(H,78,98)(H,79,92)(H,80,89)(H,81,88)(H,82,91)/t41-,53?,55-,56-,57-,58-,59-,60-/m0/s1 |
PubChem CID | 44302769 |
ChEMBL | CHEMBL413205 |
IUPHAR | N/A |
BindingDB | N/A |
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. This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
2064 | Substance-K receptor | P21452 | TACR2 | Homo sapiens (Human) | 398 |
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