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Name | CHEMBL2079550 |
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Molecular formula | C49H59F2N9O12S2 |
IUPAC name | (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-[4-[carboxy(difluoro)methyl]phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid |
Molecular weight | 1068.18 |
Hydrogen bond acceptor | 16 |
Hydrogen bond donor | 11 |
XlogP | 2.2 |
Synonyms | BDBM50406488 |
Inchi Key | NSZLUJBCKBUSHL-BGBFCPIGSA-N |
Inchi ID | InChI=1S/C49H59F2N9O12S2/c1-27(61)55-37(22-29-13-15-31(16-14-29)49(50,51)48(71)72)45(68)57-34(17-19-73-2)43(66)54-26-40(62)56-38(23-30-25-53-33-12-8-7-11-32(30)33)46(69)58-35(18-20-74-3)44(67)60-39(24-41(63)64)47(70)59-36(42(52)65)21-28-9-5-4-6-10-28/h4-16,25,34-39,53H,17-24,26H2,1-3H3,(H2,52,65)(H,54,66)(H,55,61)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,63,64)(H,71,72)/t34-,35-,36-,37-,38-,39-/m0/s1 |
PubChem CID | 14888713 |
ChEMBL | CHEMBL2079550 |
IUPHAR | N/A |
BindingDB | 50406488 |
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 |
---|---|---|---|---|---|
231283 | Cholecystokinin receptor type A | P30551 | Cckar | Rattus norvegicus (Rat) | 444 |
231282 | Gastrin/cholecystokinin type B receptor | P79266 | CCKBR | Bos taurus (Bovine) | 454 |
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