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Name | ARGIPRESSIN |
---|---|
Molecular formula | C46H65N15O12S2 |
IUPAC name | (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
Molecular weight | 1084.24 |
Hydrogen bond acceptor | 16 |
Hydrogen bond donor | 14 |
XlogP | -4.8 |
Synonyms | L-Cysteinyl-L-tyrosyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginylglycinamide Cyclic (1 inverted exclamation marku6)-Disulfide Diacetate Pitressin 1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide Tox21_113037 Vasopressin, 8-L-arginine- [ Show all ] |
Inchi Key | KBZOIRJILGZLEJ-LGYYRGKSSA-N |
Inchi ID | InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 |
PubChem CID | 644077 |
ChEMBL | CHEMBL373742 |
IUPHAR | 2168 |
BindingDB | 50044777, 35667 |
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 |
---|---|---|---|---|---|
165547 | Oxytocin receptor | P70536 | Oxtr | Rattus norvegicus (Rat) | 388 |
165548 | Oxytocin receptor | P30559 | OXTR | Homo sapiens (Human) | 389 |
165542 | Vasopressin V1a receptor | P37288 | AVPR1A | Homo sapiens (Human) | 418 |
165544 | Vasopressin V1a receptor | P30560 | Avpr1a | Rattus norvegicus (Rat) | 424 |
165540 | Vasopressin V1b receptor | P48974 | Avpr1b | Rattus norvegicus (Rat) | 425 |
165543 | Vasopressin V1b receptor | P47901 | AVPR1B | Homo sapiens (Human) | 424 |
165541 | Vasopressin V2 receptor | Q00788 | Avpr2 | Rattus norvegicus (Rat) | 371 |
165545 | Vasopressin V2 receptor | P30518 | AVPR2 | Homo sapiens (Human) | 371 |
165546 | Vasopressin V2 receptor | P48044 | AVPR2 | Bos taurus (Bovine) | 370 |
165549 | Vasopressin V2 receptor | P32307 | AVPR2 | Sus scrofa (Pig) | 370 |
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