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Name | CHEMBL1170648 |
---|---|
Molecular formula | C36H59N9O8 |
IUPAC name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
Molecular weight | 745.923 |
Hydrogen bond acceptor | 10 |
Hydrogen bond donor | 9 |
XlogP | -3.1 |
Synonyms | BDBM50322659 (S)-2-((S)-1-((S)-2-((2S,3R)-2-((S)-2-((S)-2-amino-3-phenylpropanamido)-4-methylpentanamido)-3-hydroxybutanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanoic acid |
Inchi Key | HZSQLKSIUVUHOR-GBUGJBKCSA-N |
Inchi ID | InChI=1S/C36H59N9O8/c1-20(2)17-26(42-30(47)24(37)19-23-11-7-6-8-12-23)31(48)44-29(22(5)46)33(50)43-27(18-21(3)4)34(51)45-16-10-14-28(45)32(49)41-25(35(52)53)13-9-15-40-36(38)39/h6-8,11-12,20-22,24-29,46H,9-10,13-19,37H2,1-5H3,(H,41,49)(H,42,47)(H,43,50)(H,44,48)(H,52,53)(H4,38,39,40)/t22-,24+,25+,26+,27+,28+,29+/m1/s1 |
PubChem CID | 49799153 |
ChEMBL | CHEMBL1170648 |
IUPHAR | N/A |
BindingDB | 50322659 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
127999 | C3a anaphylatoxin chemotactic receptor | Q16581 | C3AR1 | Homo sapiens (Human) | 482 |
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