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Ligand

NameCHEMBL415394
Molecular formulaC48H61N13O11
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-7-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight996.096
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP-2.1
SynonymsBDBM50139788
Inchi KeyDDXHBKSGOKMUDG-ZSDZGELKSA-N
Inchi IDInChI=1S/C48H61N13O11/c1-26(2)41(60-43(67)35(9-6-16-53-48(50)51)58-42(66)33(49)21-40(64)65)45(69)59-36(17-28-10-13-32(62)14-11-28)44(68)55-30-12-15-34-29(19-30)23-61(46(70)37(56-34)20-31-22-52-25-54-31)24-39(63)57-38(47(71)72)18-27-7-4-3-5-8-27/h3-5,7-8,10-15,19,22,25-26,33,35-38,41,56,62H,6,9,16-18,20-21,23-24,49H2,1-2H3,(H,52,54)(H,55,68)(H,57,63)(H,58,66)(H,59,69)(H,60,67)(H,64,65)(H,71,72)(H4,50,51,53)/t33-,35-,36-,37-,38-,41-/m0/s1
PubChem CID11297638
ChEMBLCHEMBL415394
IUPHARN/A
BindingDB50139788
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
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GLASS IDNameUniProtGeneSpeciesLength
57543Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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