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Ligand

NameCHEMBL3038100
Molecular formulaC58H88N18O13S
IUPAC name(2S)-2-[[2-[cyclohexyl-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1277.52
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogP-3.4
SynonymsBDBM50408054
Inchi KeyJNGLWYIRQKAUTE-FKJCGLDHSA-N
Inchi IDInChI=1S/C58H88N18O13S/c59-56(60)65-21-7-6-20-46(79)69-39(17-8-22-66-57(61)62)51(84)73-24-10-19-43(73)53(86)76-31-37(78)27-44(76)50(83)68-29-47(80)71-41(28-38-16-11-25-90-38)49(82)72-42(33-77)52(85)75-30-35-13-5-4-12-34(35)26-45(75)54(87)74(36-14-2-1-3-15-36)32-48(81)70-40(55(88)89)18-9-23-67-58(63)64/h4-5,11-13,16,25,36-37,39-45,77-78H,1-3,6-10,14-15,17-24,26-33H2,(H,68,83)(H,69,79)(H,70,81)(H,71,80)(H,72,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t37-,39-,40-,41-,42-,43+,44+,45+/m0/s1
PubChem CID73346674
ChEMBLCHEMBL3038100
IUPHARN/A
BindingDB50408054
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
155097B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396
155098B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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