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Ligand

NameCHEMBL3144532
Molecular formulaC98H110N20O24S3
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[2-[2,6-bis[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoylamino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanediamide
Molecular weight2048.25
Hydrogen bond acceptor28
Hydrogen bond donor24
XlogP4.1
SynonymsN/A
Inchi KeyFQPJFUCUTUXGHE-GXZJDYQJSA-N
Inchi IDInChI=1S/C98H110N20O24S3/c1-47(2)31-71(90(134)114-68(84(100)128)28-30-145-6)115-91(135)73(35-53-41-101-46-107-53)112-81(126)44-106-92(136)83(48(3)4)118-85(129)49(5)108-89(133)72(32-50-40-103-67-12-8-7-11-58(50)67)116-88(132)70(26-27-79(99)124)111-80(125)42-105-87(131)74(45-119)113-82(127)43-104-86(130)69(117-96(144)110-52-15-21-62-60(34-52)94(138)142-98(62)65-24-18-56(122)38-77(65)140-78-39-57(123)19-25-66(78)98)13-9-10-29-102-95(143)109-51-14-20-61-59(33-51)93(137)141-97(61)63-22-16-54(120)36-75(63)139-76-37-55(121)17-23-64(76)97/h7-8,11-12,14-25,33-34,36-41,46-49,68-74,83,103,119-123H,9-10,13,26-32,35,42-45H2,1-6H3,(H2,99,124)(H2,100,128)(H,101,107)(H,104,130)(H,105,131)(H,106,136)(H,108,133)(H,111,125)(H,112,126)(H,113,127)(H,114,134)(H,115,135)(H,116,132)(H,118,129)(H2,102,109,143)(H2,110,117,144)/t49-,68-,69?,70-,71-,72-,73-,74-,83-/m0/s1
PubChem CID90663973
ChEMBLCHEMBL3144532
IUPHARN/A
BindingDBN/A
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
84931Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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