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Ligand

NameSCHEMBL1392465
Molecular formulaC85H133N19O20S
IUPAC name2-[4-[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-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1773.17
Hydrogen bond acceptor26
Hydrogen bond donor19
XlogP-5.0
SynonymsCHEMBL3941920
Inchi KeyDMQITQFXYXFGRE-PJEFTYQBSA-N
Inchi IDInChI=1S/C85H133N19O20S/c1-47(2)32-62(81(122)97-60(77(87)118)21-31-125-9)98-82(123)64(36-54-39-88-46-92-54)96-70(110)41-91-83(124)76(48(3)4)100-78(119)50(6)93-80(121)63(33-51-38-89-59-13-11-10-12-55(51)59)99-79(120)61(17-18-67(86)107)95-68(108)19-14-49(5)56-15-16-57-75-58(37-66(106)85(56,57)8)84(7)22-20-53(34-52(84)35-65(75)105)94-69(109)40-90-71(111)42-101-23-25-102(43-72(112)113)27-29-104(45-74(116)117)30-28-103(26-24-101)44-73(114)115/h10-13,38-39,46-50,52-53,56-58,60-66,75-76,89,105-106H,14-37,40-45H2,1-9H3,(H2,86,107)(H2,87,118)(H,88,92)(H,90,111)(H,91,124)(H,93,121)(H,94,109)(H,95,108)(H,96,110)(H,97,122)(H,98,123)(H,99,120)(H,100,119)(H,112,113)(H,114,115)(H,116,117)/t49-,50+,52+,53+,56-,57+,58+,60+,61+,62+,63+,64+,65-,66+,75+,76+,84+,85-/m1/s1
PubChem CID87237371
ChEMBLCHEMBL3941920
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
537520Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
537521Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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