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Ligand

NameCHEMBL1368916
Molecular formulaC50H72N12O9
IUPAC nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2R)-2-[(2S)-2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
Molecular weight985.201
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP2.9
SynonymsNCGC00167324-01
Inchi KeyNSLFZQGACUYRBZ-QOWRJIHNSA-N
Inchi IDInChI=1S/C50H72N12O9/c1-6-7-19-35(41(51)63)57-45(67)39-22-14-25-61(39)47(69)40-23-15-26-62(40)46(68)38(27-31-16-9-8-10-17-31)59-44(66)37(28-32-29-55-34-20-12-11-18-33(32)34)58-42(64)30(2)56-43(65)36(21-13-24-54-48(52)53)60-49(70)71-50(3,4)5/h8-12,16-18,20,29-30,35-40,55H,6-7,13-15,19,21-28H2,1-5H3,(H2,51,63)(H,56,65)(H,57,67)(H,58,64)(H,59,66)(H,60,70)(H4,52,53,54)/t30-,35-,36-,37+,38-,39-,40+/m0/s1
PubChem CID14991653
ChEMBLCHEMBL1368916
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
230893Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
230891Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
230892Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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