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Ligand

NameCHEMBL413205
Molecular formulaC73H79N11O13S
IUPAC name(6S)-2-amino-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-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]-6-benzamido-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-7-oxoheptanimidothioic acid
Molecular weight1350.56
Hydrogen bond acceptor16
Hydrogen bond donor11
XlogP7.6
SynonymsN/A
Inchi KeyACZUPCJVIWXWMD-QLEOZAFXSA-N
Inchi IDInChI=1S/C73H79N11O13S/c1-3-4-22-55(63(75)87)79-68(92)59-25-14-33-83(59)71(94)60-26-15-34-84(60)70(93)58(35-42-16-7-5-8-17-42)82-67(91)57(36-44-40-76-54-23-12-11-20-48(44)54)81-64(88)41(2)77-66(90)56(80-65(89)43-18-9-6-10-19-43)24-13-21-53(74)69(98)78-45-27-30-50-49(37-45)72(95)97-73(50)51-31-28-46(85)38-61(51)96-62-39-47(86)29-32-52(62)73/h5-12,16-20,23,27-32,37-41,53,55-60,76,85-86H,3-4,13-15,21-22,24-26,33-36,74H2,1-2H3,(H2,75,87)(H,77,90)(H,78,98)(H,79,92)(H,80,89)(H,81,88)(H,82,91)/t41-,53?,55-,56-,57-,58-,59-,60-/m0/s1
PubChem CID44302769
ChEMBLCHEMBL413205
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
2064Substance-K receptorP21452TACR2Homo sapiens (Human)398

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