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Name | CHEMBL3921363 |
---|---|
Molecular formula | C69H110N22O20S2 |
IUPAC name | (2S)-2-[[2-[[1-[[2-[2-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-amino-1-oxopropan-2-yl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide |
Molecular weight | 1631.89 |
Hydrogen bond acceptor | 26 |
Hydrogen bond donor | 21 |
XlogP | -5.6 |
Synonyms | N/A |
Inchi Key | GPADNTTXIAYDKO-CDNKSBOXSA-N |
Inchi ID | InChI=1S/C69H110N22O20S2/c1-37(2)22-47(65(105)85-45(60(72)100)16-21-112-9)86-66(106)49(24-42-27-73-35-79-42)83-56(97)30-78-69(109)59(38(3)4)90-61(101)39(5)81-64(104)48(23-41-26-75-44-13-11-10-12-43(41)44)87-63(103)46(14-15-53(71)94)82-55(96)29-76-50(25-70)67(107)89-58(99)33-111-20-19-110-18-17-74-54(95)28-77-62(102)52(34-113-36-80-40(6)93)88-68(108)51(32-92)84-57(98)31-91(7)8/h10-13,26-27,35,37-39,45-52,59,75-76,92H,14-25,28-34,36,70H2,1-9H3,(H2,71,94)(H2,72,100)(H,73,79)(H,74,95)(H,77,102)(H,78,109)(H,80,93)(H,81,104)(H,82,96)(H,83,97)(H,84,98)(H,85,105)(H,86,106)(H,87,103)(H,88,108)(H,90,101)(H,89,99,107)/t39-,45-,46-,47-,48-,49-,50?,51-,52-,59-/m0/s1 |
PubChem CID | 134139696 |
ChEMBL | CHEMBL3921363 |
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. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
549120 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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