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Ligand

NameSCHEMBL2292312
Molecular formulaC89H141N19O22S
IUPAC name2-[4-[2-[2-[2-[2-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-[[(2S)-5-amino-1-[[(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-5-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]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1861.28
Hydrogen bond acceptor28
Hydrogen bond donor19
XlogP-5.3
SynonymsCHEMBL3984268
Inchi KeyIAEWKGIOFOUGRZ-WSFKVXFUSA-N
Inchi IDInChI=1S/C89H141N19O22S/c1-51(2)36-66(85(126)101-64(81(91)122)21-35-131-9)102-86(127)68(40-58-43-92-50-96-58)100-73(113)44-95-87(128)80(52(3)4)104-82(123)54(6)97-84(125)67(37-55-42-94-63-13-11-10-12-59(55)63)103-83(124)65(17-18-71(90)111)99-72(112)19-14-53(5)60-15-16-61-79-62(41-70(110)89(60,61)8)88(7)22-20-57(38-56(88)39-69(79)109)98-75(115)49-130-34-33-129-32-23-93-74(114)45-105-24-26-106(46-76(116)117)28-30-108(48-78(120)121)31-29-107(27-25-105)47-77(118)119/h10-13,42-43,50-54,56-57,60-62,64-70,79-80,94,109-110H,14-41,44-49H2,1-9H3,(H2,90,111)(H2,91,122)(H,92,96)(H,93,114)(H,95,128)(H,97,125)(H,98,115)(H,99,112)(H,100,113)(H,101,126)(H,102,127)(H,103,124)(H,104,123)(H,116,117)(H,118,119)(H,120,121)/t53-,54+,56+,57+,60-,61+,62+,64+,65+,66+,67+,68+,69-,70+,79+,80+,88+,89-/m1/s1
PubChem CID87366958
ChEMBLCHEMBL3984268
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
539225Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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