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Name | BDBM50287270 |
---|---|
Molecular formula | C37H40N10O6S2 |
IUPAC name | [3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methyl N-[[[3-[2-[[2-(2-amino-2-iminoethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-3-oxopropanoyl]amino]methyl]carbamate |
Molecular weight | 784.911 |
Hydrogen bond acceptor | 11 |
Hydrogen bond donor | 7 |
XlogP | 2.0 |
Synonyms | [(2-{2-[2-(2,2-Diamino-vinyl)-thiazol-4-ylmethylsulfanyl]-ethylcarbamoyl}-acetylamino)-methyl]-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester |
Inchi Key | VKIJQQKOOUWXII-UMSFTDKQSA-N |
Inchi ID | InChI=1S/C37H40N10O6S2/c1-47-28-13-6-5-12-27(28)33(24-9-3-2-4-10-24)45-34(35(47)50)46-36(51)44-25-11-7-8-23(16-25)19-53-37(52)42-22-41-31(49)18-30(48)40-14-15-54-20-26-21-55-32(43-26)17-29(38)39/h2-13,16,21,34H,14-15,17-20,22H2,1H3,(H3,38,39)(H,40,48)(H,41,49)(H,42,52)(H2,44,46,51)/t34-/m0/s1 |
PubChem CID | 91934474 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 50287270 |
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 |
---|---|---|---|---|---|
357183 | Cholecystokinin receptor type A | O08786 | Cckar | Mus musculus (Mouse) | 436 |
357180 | Gastrin/cholecystokinin type B receptor | P56481 | Cckbr | Mus musculus (Mouse) | 453 |
357182 | Gastrin/cholecystokinin type B receptor | P32239 | CCKBR | Homo sapiens (Human) | 447 |
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