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Ligand

NameCHEMBL418757
Molecular formulaC51H52FN7O7
IUPAC name(3S,6R,9S,12R,15S,18S)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Molecular weight894.017
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP6.6
Synonyms(5S,8R,11S,14R,17S,19aS)-5-Benzyl-11-(4-fluoro-benzyl)-8-((R)-1-hydroxy-ethyl)-14-(1H-indol-3-ylmethyl)-17-naphthalen-2-ylmethyl-tetradecahydro-3a,6,9,12,15,18-hexaaza-cyclopentacyclooctadecene-4,7,10,13,16,19-hexaone
BDBM50064034
Inchi KeyABXDOBDGLYDVQT-NBGFENBTSA-N
Inchi IDInChI=1S/C51H52FN7O7/c1-30(60)45-50(65)57-43(26-31-10-3-2-4-11-31)51(66)59-23-9-16-44(59)49(64)56-41(27-33-17-20-34-12-5-6-13-35(34)24-33)46(61)55-42(28-36-29-53-39-15-8-7-14-38(36)39)47(62)54-40(48(63)58-45)25-32-18-21-37(52)22-19-32/h2-8,10-15,17-22,24,29-30,40-45,53,60H,9,16,23,25-28H2,1H3,(H,54,62)(H,55,61)(H,56,64)(H,57,65)(H,58,63)/t30-,40+,41+,42-,43+,44+,45-/m1/s1
PubChem CID44278580
ChEMBLCHEMBL418757
IUPHARN/A
BindingDB50064034
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1274Substance-P receptorP25103TACR1Homo sapiens (Human)407

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