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Ligand

NameCHEMBL3144291
Molecular formulaC67H93IN10O27S2
IUPAC name(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S,3S,4R,5S)-4-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyoxan-2-yl]methylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxy-3-(123I)iodanylphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Molecular weight1657.55
Hydrogen bond acceptor31
Hydrogen bond donor24
XlogP-6.4
SynonymsN/A
Inchi KeyMGULBRZEATXHGH-QDRVTPIKSA-N
Inchi IDInChI=1S/C67H93IN10O27S2/c1-29(81)47-63(97)76-42(62(96)78-48(30(2)82)64(98)99)27-107-106-26-41(61(95)73-39(20-32-15-16-43(83)35(68)18-32)59(93)74-40(21-33-22-70-36-13-7-6-12-34(33)36)60(94)72-37(57(91)77-47)14-8-9-17-69)75-58(92)38(19-31-10-4-3-5-11-31)71-28-67(100)56(90)54(44(84)25-101-67)104-66-53(89)51(87)55(46(24-80)103-66)105-65-52(88)50(86)49(85)45(23-79)102-65/h3-7,10-13,15-16,18,22,29-30,37-42,44-56,65-66,70-71,79-90,100H,8-9,14,17,19-21,23-28,69H2,1-2H3,(H,72,94)(H,73,95)(H,74,93)(H,75,92)(H,76,97)(H,77,91)(H,78,96)(H,98,99)/t29-,30-,37+,38+,39+,40-,41+,42+,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,55-,56+,65+,66+,67+/m1/s1/i68-4
PubChem CID90663879
ChEMBLCHEMBL3144291
IUPHARN/A
BindingDBN/A
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
205029Somatostatin receptor type 2P30874SSTR2Homo sapiens (Human)369
205030Somatostatin receptor type 2P30680Sstr2Rattus norvegicus (Rat)369

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