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Name | CHEMBL308813 |
---|---|
Molecular formula | C42H36Cl2N4O6S |
IUPAC name | 5-[[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid |
Molecular weight | 795.732 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 4 |
XlogP | 4.0 |
Synonyms | CHEMBL1907786 5-{3-[3-((S)-1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methyl-amino}-2-pyrrolidin-1-yl-ethyl)-phenyl]-thioureido}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid BDBM50290072 BDBM50369225 3,4-Dichloro-N-methyl-N-[(S)-alpha-(pyrrolizinomethyl)-3-[3-[3-carboxy-4-(3-oxo-6-hydroxy-3H-xanthen-9-yl)phenyl]thioureido]benzyl]benzeneacetamide |
Inchi Key | BNQHZDZAQDLXCJ-PSXMRANNSA-N |
Inchi ID | InChI=1S/C42H36Cl2N4O6S/c1-47(39(51)18-24-7-14-34(43)35(44)17-24)36(23-48-15-2-3-16-48)25-5-4-6-26(19-25)45-42(55)46-27-8-11-30(33(20-27)41(52)53)40-31-12-9-28(49)21-37(31)54-38-22-29(50)10-13-32(38)40/h4-14,17,19-22,36,49H,2-3,15-16,18,23H2,1H3,(H,52,53)(H2,45,46,55)/t36-/m1/s1 |
PubChem CID | 10676779 |
ChEMBL | CHEMBL308813 |
IUPHAR | N/A |
BindingDB | 50369225, 50290072 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
28338 | Delta-type opioid receptor | P41143 | OPRD1 | Homo sapiens (Human) | 372 |
28337 | Kappa-type opioid receptor | P33534 | Oprk1 | Mus musculus (Mouse) | 380 |
28339 | Kappa-type opioid receptor | P41144 | OPRK1 | Cavia porcellus (Guinea pig) | 380 |
28340 | Mu-type opioid receptor | P97266 | OPRM1 | Cavia porcellus (Guinea pig) | 98 |
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