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Ligand

NameCHEMBL608099
Molecular formulaC38H47N9O7
IUPAC name(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-12-(hydroxymethyl)-3,9-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Molecular weight741.85
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP1.1
Synonyms(6S,9S,12S,15S,20aS)-9,15-bis((1H-indol-3-yl)methyl)-12-(4-aminobutyl)-6-(hydroxymethyl)tetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexaone
BDBM50304259
Inchi KeyCEKWORVPAYGYCK-XDIGFQIYSA-N
Inchi IDInChI=1S/C38H47N9O7/c39-14-6-5-12-28-34(50)46-30(17-23-19-41-27-11-4-2-9-25(23)27)38(54)47-15-7-13-32(47)37(53)42-20-33(49)43-31(21-48)36(52)45-29(35(51)44-28)16-22-18-40-26-10-3-1-8-24(22)26/h1-4,8-11,18-19,28-32,40-41,48H,5-7,12-17,20-21,39H2,(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t28-,29-,30-,31-,32-/m0/s1
PubChem CID46225607
ChEMBLCHEMBL608099
IUPHARN/A
BindingDB50304259
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
39986Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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