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Ligand

NameBDBM50389005
Molecular formulaC94H143N31O21
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight2043.37
Hydrogen bond acceptor26
Hydrogen bond donor31
XlogP-6.0
SynonymsN/A
Inchi KeyOYJIZQVLVDYHSL-FFUGAMDCSA-N
Inchi IDInChI=1S/C94H143N31O21/c1-47(2)37-67(78(133)111-46-73(129)114-68(38-48(3)4)83(138)112-49(5)77(132)119-66(90(145)146)31-20-36-107-94(102)103)120-80(135)62(27-15-16-32-95)116-86(141)72(42-74(130)131)123-89(144)76(51(7)127)124-82(137)65(30-19-35-106-93(100)101)117-85(140)70(40-54-44-109-60-25-13-10-22-57(54)60)121-81(136)63(28-17-33-104-91(96)97)115-79(134)64(29-18-34-105-92(98)99)118-88(143)75(50(6)126)125-87(142)71(41-55-45-110-61-26-14-11-23-58(55)61)122-84(139)69(113-52(8)128)39-53-43-108-59-24-12-9-21-56(53)59/h9-14,21-26,43-45,47-51,62-72,75-76,108-110,126-127H,15-20,27-42,46,95H2,1-8H3,(H,111,133)(H,112,138)(H,113,128)(H,114,129)(H,115,134)(H,116,141)(H,117,140)(H,118,143)(H,119,132)(H,120,135)(H,121,136)(H,122,139)(H,123,144)(H,124,137)(H,125,142)(H,130,131)(H,145,146)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t49-,50+,51+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1
PubChem CID91929771
ChEMBLCHEMBL2064014
IUPHARN/A
BindingDB50389005
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
253297C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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