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Ligand

NameBam-22P
Molecular formulaC130H184N38O31S2
IUPAC name5-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[6-amino-1-[[5-carbamimidamido-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular weight2839.26
Hydrogen bond acceptor39
Hydrogen bond donor43
XlogP-7.0
SynonymsN/A
Inchi KeyQYDAFJUKVGVEKO-UHFFFAOYSA-N
Inchi IDInChI=1S/C130H184N38O31S2/c1-70(2)108(167-118(191)88(28-16-52-144-129(138)139)157-112(185)86(26-14-50-142-127(134)135)156-116(189)91(47-55-200-3)159-119(192)95(58-71-19-6-5-7-20-71)153-103(174)67-148-102(173)66-149-109(182)82(132)57-72-31-37-77(169)38-32-72)125(198)150-68-104(175)152-93(29-17-53-145-130(140)141)126(199)168-54-18-30-100(168)124(197)161-90(44-46-105(176)177)115(188)164-98(62-76-65-147-84-24-11-9-22-81(76)84)122(195)165-97(61-75-64-146-83-23-10-8-21-80(75)83)121(194)160-92(48-56-201-4)117(190)166-99(63-106(178)179)123(196)163-96(60-74-35-41-79(171)42-36-74)120(193)158-89(43-45-101(133)172)114(187)154-85(25-12-13-49-131)111(184)155-87(27-15-51-143-128(136)137)113(186)162-94(110(183)151-69-107(180)181)59-73-33-39-78(170)40-34-73/h5-11,19-24,31-42,64-65,70,82,85-100,108,146-147,169-171H,12-18,25-30,43-63,66-69,131-132H2,1-4H3,(H2,133,172)(H,148,173)(H,149,182)(H,150,198)(H,151,183)(H,152,175)(H,153,174)(H,154,187)(H,155,184)(H,156,189)(H,157,185)(H,158,193)(H,159,192)(H,160,194)(H,161,197)(H,162,186)(H,163,196)(H,164,188)(H,165,195)(H,166,190)(H,167,191)(H,176,177)(H,178,179)(H,180,181)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)
PubChem CID56663731
ChEMBLN/A
IUPHARN/A
BindingDB50413337
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
289724Mas-related G-protein coupled receptor member X1Q96LB2MRGPRX1Homo sapiens (Human)322

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