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Name | CHEMBL421471 |
---|---|
Molecular formula | C44H54N8O13S2 |
IUPAC name | (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[5-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid |
Molecular weight | 967.079 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 11 |
XlogP | 1.3 |
Synonyms | BDBM50003205 N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[2-{5-[2-carboxyamino-3-(4-sulfo-phenyl)-propionylamino]-pentanoylamino}-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-succinamic acid |
Inchi Key | XGDSISJPHWYUOB-XYPUQJIVSA-N |
Inchi ID | InChI=1S/C44H54N8O13S2/c1-66-20-18-32(41(58)51-36(24-38(54)55)43(60)50-33(39(45)56)21-26-9-3-2-4-10-26)49-42(59)35(23-28-25-47-31-12-6-5-11-30(28)31)48-37(53)13-7-8-19-46-40(57)34(52-44(61)62)22-27-14-16-29(17-15-27)67(63,64)65/h2-6,9-12,14-17,25,32-36,47,52H,7-8,13,18-24H2,1H3,(H2,45,56)(H,46,57)(H,48,53)(H,49,59)(H,50,60)(H,51,58)(H,54,55)(H,61,62)(H,63,64,65)/t32-,33-,34-,35-,36-/m0/s1 |
PubChem CID | 44348637 |
ChEMBL | CHEMBL421471 |
IUPHAR | N/A |
BindingDB | 50003205 |
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 |
---|---|---|---|---|---|
391036 | Cholecystokinin receptor type A | P32238 | CCKAR | Homo sapiens (Human) | 428 |
391037 | Cholecystokinin receptor type A | P30551 | Cckar | Rattus norvegicus (Rat) | 444 |
391035 | Gastrin/cholecystokinin type B receptor | P79266 | CCKBR | Bos taurus (Bovine) | 454 |
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