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Ligand

NameCHEMBL415032
Molecular formulaC48H79N19O13S
IUPAC name(2S)-2-[[2-[(3S)-3-[[(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]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-oxoazepan-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1162.34
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP-8.6
SynonymsBDBM50081665
(3-(Ser-Thi-Gly-Hyp-Pro-Arg-D-Arg-H)-2-oxo-azepan-1-yl)-acetyl(Arg-OH)
Inchi KeyBBTJSBHPKQVVCA-BULQHPIASA-N
Inchi IDInChI=1S/C48H79N19O13S/c49-28(9-3-14-56-46(50)51)38(72)62-30(11-4-15-57-47(52)53)43(77)66-18-6-13-34(66)44(78)67-23-26(69)20-35(67)41(75)59-22-36(70)61-32(21-27-8-7-19-81-27)39(73)64-33(25-68)40(74)63-29-10-1-2-17-65(42(29)76)24-37(71)60-31(45(79)80)12-5-16-58-48(54)55/h7-8,19,26,28-35,68-69H,1-6,9-18,20-25,49H2,(H,59,75)(H,60,71)(H,61,70)(H,62,72)(H,63,74)(H,64,73)(H,79,80)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t26?,28-,29+,30+,31+,32+,33+,34+,35+/m1/s1
PubChem CID44355287
ChEMBLCHEMBL415032
IUPHARN/A
BindingDB50081665
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
19828B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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