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Ligand

NameLabradimil
Molecular formulaC49H75N15O12S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1098.29
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP-5.8
SynonymsRMP-7
139183-63-4
Cereport
L-Prolinamide, L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-3-(2-thienyl)-L-alanylglycyl-L-seryl-N-(2-((4-((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1-((4-methoxyphenyl)methyl)ethyl)-, (S-(R*,R*))-
Lobradimil
[ Show all ]
Inchi KeyIDXCXSCCZNCXCL-XMADEQCMSA-N
Inchi IDInChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1
PubChem CID6918284
ChEMBLCHEMBL2105864
IUPHAR672
BindingDBN/A
DrugBankDB06549

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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
130875B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
553941B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396

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