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Ligand

NameCHEMBL3261767
Molecular formulaC55H96N22O13S
IUPAC name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Molecular weight1305.57
Hydrogen bond acceptor19
Hydrogen bond donor18
XlogP-6.8
SynonymsBDBM50014629
Inchi KeyBMDAHHUHGIZWBB-CJSHHNLHSA-N
Inchi IDInChI=1S/C55H96N22O13S/c1-30(2)24-37(73-47(84)35(11-6-19-65-54(60)61)71-52(89)41-14-9-22-77(41)53(90)36(12-7-20-66-55(62)63)72-45(82)32(57)15-16-42(58)79)48(85)75-39(28-78)50(87)74-38(25-31-26-64-29-68-31)49(86)70-34(10-4-5-18-56)46(83)67-27-43(80)76-21-8-13-40(76)51(88)69-33(44(59)81)17-23-91-3/h26,29-30,32-41,78H,4-25,27-28,56-57H2,1-3H3,(H2,58,79)(H2,59,81)(H,64,68)(H,67,83)(H,69,88)(H,70,86)(H,71,89)(H,72,82)(H,73,84)(H,74,87)(H,75,85)(H4,60,61,65)(H4,62,63,66)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID90656628
ChEMBLCHEMBL3261767
IUPHARN/A
BindingDB50014629
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
27348Apelin receptorP35414APLNRHomo sapiens (Human)380

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