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Ligand

NameCHEMBL375214
Molecular formulaC47H57N9O12
IUPAC name(2S)-2-acetamido-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]butanediamide
Molecular weight940.024
Hydrogen bond acceptor12
Hydrogen bond donor12
XlogP-0.7
SynonymsN/A
Inchi KeyDODHZYCKVWXQJI-GKZILGEPSA-N
Inchi IDInChI=1S/C47H57N9O12/c1-25(58)50-36(21-39(61)56-47-40(51-26(2)59)42(63)41(62)37(24-57)68-47)46(67)55-35-20-38(60)53-34(19-29-22-48-32-16-10-9-15-31(29)32)45(66)54-33(18-28-13-7-4-8-14-28)44(65)52-30(23-49-43(35)64)17-27-11-5-3-6-12-27/h3-16,22,30,33-37,40-42,47-48,57,62-63H,17-21,23-24H2,1-2H3,(H,49,64)(H,50,58)(H,51,59)(H,52,65)(H,53,60)(H,54,66)(H,55,67)(H,56,61)/t30-,33+,34+,35-,36+,37-,40-,41-,42-,47-/m1/s1
PubChem CID44421492
ChEMBLCHEMBL375214
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
64908Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
64909Substance-K receptorP21452TACR2Homo sapiens (Human)398

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