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Ligand

NameCHEMBL2115376
Molecular formulaC65H100N18O13S
IUPAC name(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(1S)-2-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1373.69
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP-2.1
SynonymsBDBM50407164
Inchi KeyNUMNASDCUREGFZ-PCADEKDJSA-N
Inchi IDInChI=1S/C65H100N18O13S/c1-37(2)34-47(58(90)76-43(55(70)87)28-33-97-3)75-53(86)36-74-62(94)54(41-23-22-39-16-7-8-17-40(39)41)81-59(91)48(35-38-14-5-4-6-15-38)80-57(89)44(24-26-51(68)84)77-56(88)45(25-27-52(69)85)78-60(92)50-21-13-32-83(50)64(96)46(19-9-10-29-66)79-61(93)49-20-12-31-82(49)63(95)42(67)18-11-30-73-65(71)72/h4-8,14-17,37,41-50,54H,9-13,18-36,66-67H2,1-3H3,(H2,68,84)(H2,69,85)(H2,70,87)(H,74,94)(H,75,86)(H,76,90)(H,77,88)(H,78,92)(H,79,93)(H,80,89)(H,81,91)(H4,71,72,73)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,54-/m0/s1
PubChem CID71454577
ChEMBLCHEMBL2115376
IUPHARN/A
BindingDB50407164
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
232465Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
232463Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
232464Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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