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Ligand

NameCHEMBL2373551
Molecular formulaC58H85N19O11
IUPAC name(2S)-N-[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide
Molecular weight1224.44
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP-2.3
SynonymsN/A
Inchi KeyBFODXTYUNGBDKK-MWRZSHQYSA-N
Inchi IDInChI=1S/C58H85N19O11/c1-33(2)47(76-52(85)42(29-34-13-5-3-6-14-34)74-50(83)41(30-36-21-23-37(78)24-22-36)70-46(80)31-35-15-7-4-8-16-35)54(87)75-43(32-45(59)79)51(84)73-40(19-11-27-69-58(65)66)55(88)77-28-12-20-44(77)53(86)72-39(18-10-26-68-57(63)64)49(82)71-38(48(60)81)17-9-25-67-56(61)62/h3-8,13-16,21-24,33,38-44,47,78H,9-12,17-20,25-32H2,1-2H3,(H2,59,79)(H2,60,81)(H,70,80)(H,71,82)(H,72,86)(H,73,84)(H,74,83)(H,75,87)(H,76,85)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t38-,39-,40-,41+,42-,43-,44+,47-/m0/s1
PubChem CID44335338
ChEMBLCHEMBL2373551
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
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GLASS IDNameUniProtGeneSpeciesLength
22493Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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