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Ligand

NameCHEMBL96119
Molecular formulaC42H68N12O10
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[1-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]cyclooctanecarbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight901.08
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-3.9
SynonymsN/A
Inchi KeyMWDOMUWNRGUTEA-XDIGFQIYSA-N
Inchi IDInChI=1S/C42H68N12O10/c43-20-10-7-15-28(44)35(58)51-29(16-11-21-47-41(45)46)36(59)48-25-34(57)53-42(18-8-2-1-3-9-19-42)40(64)49-24-33(56)50-31(26-55)38(61)54-22-12-17-32(54)37(60)52-30(39(62)63)23-27-13-5-4-6-14-27/h4-6,13-14,28-32,55H,1-3,7-12,15-26,43-44H2,(H,48,59)(H,49,64)(H,50,56)(H,51,58)(H,52,60)(H,53,57)(H,62,63)(H4,45,46,47)/t28-,29-,30-,31-,32-/m0/s1
PubChem CID10795810
ChEMBLCHEMBL96119
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
215742B1 bradykinin receptorP97583Bdkrb1Rattus norvegicus (Rat)337

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