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Name | CHEMBL611925 |
---|---|
Molecular formula | C57H64F6N10O9S2 |
IUPAC name | (2S)-1-[(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
Molecular weight | 1211.31 |
Hydrogen bond acceptor | 18 |
Hydrogen bond donor | 10 |
XlogP | 6.0 |
Synonyms | H-Tyr-c[D-Cys-Gly-Phe-D-Cys]-Pro-Leu-Trp-NH-[3'',5''-(CF3)2Bzl] BDBM50304491 |
Inchi Key | ATLZVWRXMUZKNV-KMWMRXANSA-N |
Inchi ID | InChI=1S/C57H64F6N10O9S2/c1-31(2)19-42(52(79)69-44(24-35-27-65-41-12-7-6-11-39(35)41)50(77)66-26-34-20-36(56(58,59)60)25-37(21-34)57(61,62)63)70-54(81)47-13-8-18-73(47)55(82)46-30-84-83-29-45(71-49(76)40(64)22-33-14-16-38(74)17-15-33)51(78)67-28-48(75)68-43(53(80)72-46)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,20-21,25,27,31,40,42-47,65,74H,8,13,18-19,22-24,26,28-30,64H2,1-2H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,81)(H,71,76)(H,72,80)/t40-,42-,43-,44-,45+,46+,47-/m0/s1 |
PubChem CID | 46227361 |
ChEMBL | CHEMBL611925 |
IUPHAR | N/A |
BindingDB | 50304491 |
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. This ligand has a partition coefficient log P greater than 5. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
14087 | Delta-type opioid receptor | P41143 | OPRD1 | Homo sapiens (Human) | 372 |
14088 | Delta-type opioid receptor | P32300 | Oprd1 | Mus musculus (Mouse) | 372 |
14085 | Mu-type opioid receptor | P33535 | Oprm1 | Rattus norvegicus (Rat) | 398 |
14086 | Mu-type opioid receptor | P97266 | OPRM1 | Cavia porcellus (Guinea pig) | 98 |
14083 | Substance-P receptor | P30547 | TACR1 | Cavia porcellus (Guinea pig) | 407 |
14084 | Substance-P receptor | P14600 | Tacr1 | Rattus norvegicus (Rat) | 407 |
14089 | Substance-P receptor | P25103 | TACR1 | Homo sapiens (Human) | 407 |
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