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Ligand

NameCHEMBL3923084
Molecular formulaC139H221N45O31S2
IUPAC name(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-[[(3R,6S,9S,12S,15R,20R,23S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]hexanoic acid
Molecular weight3082.7
Hydrogen bond acceptor43
Hydrogen bond donor50
XlogP-7.0
SynonymsBDBM50196267
Inchi KeyBYWKJETXRNGNIZ-BLKPYLRLSA-N
Inchi IDInChI=1S/C139H221N45O31S2/c1-7-8-27-88(143)131(212)183-62-23-38-108(183)129(210)182-109(76(4)5)130(211)179-104(72-187)125(206)172-97(64-75(2)3)118(199)178-103(71-186)124(205)174-98(66-78-40-47-84(188)48-41-78)119(200)169-93(35-21-60-161-138(152)153)116(197)177-102(70-185)123(204)163-77(6)110(191)156-55-16-13-31-96(133(214)215)171-126(207)105-73-216-217-74-106(181-122(203)101(69-81-39-46-82-25-9-10-26-83(82)65-81)173-115(196)90(32-18-57-158-135(146)147)164-111(192)87(142)28-17-56-157-134(144)145)127(208)175-99(67-79-42-49-85(189)50-43-79)120(201)167-91(33-19-58-159-136(148)149)112(193)165-89(29-11-14-53-140)114(195)170-95(30-12-15-54-141)132(213)184-63-24-37-107(184)128(209)176-100(68-80-44-51-86(190)52-45-80)121(202)168-92(34-20-59-160-137(150)151)113(194)166-94(117(198)180-105)36-22-61-162-139(154)155/h9-10,25-26,39-52,65,75-77,87-109,185-190H,7-8,11-24,27-38,53-64,66-74,140-143H2,1-6H3,(H,156,191)(H,163,204)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,206)(H,173,196)(H,174,205)(H,175,208)(H,176,209)(H,177,197)(H,178,199)(H,179,211)(H,180,198)(H,181,203)(H,182,210)(H,214,215)(H4,144,145,157)(H4,146,147,158)(H4,148,149,159)(H4,150,151,160)(H4,152,153,161)(H4,154,155,162)/t77-,87-,88-,89-,90-,91-,92?,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
PubChem CID134139204
ChEMBLCHEMBL3923084
IUPHARN/A
BindingDB50196267
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
548311C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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