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Ligand

NameCHEMBL2304128
Molecular formulaC53H78N10O13S
IUPAC nametert-butyl (2S)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Molecular weight1095.32
Hydrogen bond acceptor14
Hydrogen bond donor8
XlogP2.4
SynonymsN/A
Inchi KeyCGPCFVCUHPPRIS-ZSYAGYDVSA-N
Inchi IDInChI=1S/C53H78N10O13S/c1-32(2)28-38(47(69)59-37(25-27-77-8)51(73)75-7)56-44(66)31-62(6)50(72)40(30-34-18-13-10-14-19-34)61-48(70)39(29-33-16-11-9-12-17-33)60-46(68)35(21-23-42(54)64)57-45(67)36(22-24-43(55)65)58-49(71)41-20-15-26-63(41)52(74)76-53(3,4)5/h9-14,16-19,32,35-41H,15,20-31H2,1-8H3,(H2,54,64)(H2,55,65)(H,56,66)(H,57,67)(H,58,71)(H,59,69)(H,60,68)(H,61,70)/t35-,36-,37+,38-,39+,40-,41-/m0/s1
PubChem CID44271545
ChEMBLCHEMBL2304128
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
41508Metabotropic glutamate receptor 3P31422Grm3Rattus norvegicus (Rat)879
41506Substance-P receptorP25103TACR1Homo sapiens (Human)407
41507Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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