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Name | CHEMBL384857 |
---|---|
Molecular formula | C64H95N19O13 |
IUPAC name | (2R)-2-[[(3aS,7aS)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
Molecular weight | 1338.58 |
Hydrogen bond acceptor | 17 |
Hydrogen bond donor | 16 |
XlogP | -5.3 |
Synonyms | BDBM50408815 |
Inchi Key | PVNQRMOWAXFQHU-YIBVBTNUSA-N |
Inchi ID | InChI=1S/C64H95N19O13/c65-42(16-7-21-72-62(66)67)53(87)76-43(17-8-22-73-63(68)69)58(92)81-24-10-20-47(81)59(93)82-32-41(85)30-48(82)55(89)75-31-50(86)79-51(39-25-34-11-1-2-12-35(34)26-39)57(91)78-45(33-84)54(88)80-52(40-27-36-13-3-4-14-37(36)28-40)60(94)83-46-19-6-5-15-38(46)29-49(83)56(90)77-44(61(95)96)18-9-23-74-64(70)71/h1-4,11-14,38-49,51-52,84-85H,5-10,15-33,65H2,(H,75,89)(H,76,87)(H,77,90)(H,78,91)(H,79,86)(H,80,88)(H,95,96)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t38-,41?,42+,43-,44+,45-,46-,47-,48-,49?,51-,52+/m0/s1 |
PubChem CID | 44354161 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 50408815 |
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 |
---|---|---|---|---|---|
269985 | B1 bradykinin receptor | P97583 | Bdkrb1 | Rattus norvegicus (Rat) | 337 |
565677 | B2 bradykinin receptor | O70526 | BDKRB2 | Cavia porcellus (Guinea pig) | 372 |
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