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Ligand

NameCHEMBL3922805
Molecular formulaC69H111N23O17S2
IUPAC name(2S)-2-[[1-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]-3-amino-1-oxopropan-2-yl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1598.91
Hydrogen bond acceptor25
Hydrogen bond donor20
XlogP-4.8
SynonymsN/A
Inchi KeyBEHKMEVIACBAKF-XKZXYUEVSA-N
Inchi IDInChI=1S/C69H111N23O17S2/c1-38(2)24-48(65(105)84-46(60(72)100)16-23-110-9)85-66(106)50(26-43-29-73-36-78-43)82-56(97)31-77-69(109)59(39(3)4)89-61(101)40(5)80-64(104)49(25-42-28-75-45-13-11-10-12-44(42)45)86-63(103)47(14-15-54(71)95)81-51(27-70)67(107)88-58(99)33-92-21-19-91(20-22-92)18-17-74-55(96)30-76-62(102)53(35-111-37-79-41(6)94)87-68(108)52(34-93)83-57(98)32-90(7)8/h10-13,28-29,36,38-40,46-53,59,75,81,93H,14-27,30-35,37,70H2,1-9H3,(H2,71,95)(H2,72,100)(H,73,78)(H,74,96)(H,76,102)(H,77,109)(H,79,94)(H,80,104)(H,82,97)(H,83,98)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,89,101)(H,88,99,107)/t40-,46-,47-,48-,49-,50-,51?,52-,53-,59-/m0/s1
PubChem CID134139200
ChEMBLCHEMBL3922805
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
548129Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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