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Ligand

NameCHEMBL3038106
Molecular formulaC58H89N19O14S
IUPAC name(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R,4S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1308.53
Hydrogen bond acceptor19
Hydrogen bond donor16
XlogP-7.4
SynonymsBDBM50408043
Inchi KeyUXDWPVCVOSDRRK-FZBSOYHWSA-N
Inchi IDInChI=1S/C58H89N19O14S/c59-38(15-6-18-66-56(60)61)48(83)72-39(16-7-19-67-57(62)63)51(86)77-29-36(80)24-45(77)54(89)76-28-35(79)23-43(76)50(85)69-26-46(81)71-41(25-37-14-9-21-92-37)49(84)73-42(31-78)52(87)75-27-33-11-5-4-10-32(33)22-44(75)53(88)74(34-12-2-1-3-13-34)30-47(82)70-40(55(90)91)17-8-20-68-58(64)65/h4-5,9-11,14,21,34-36,38-45,78-80H,1-3,6-8,12-13,15-20,22-31,59H2,(H,69,85)(H,70,82)(H,71,81)(H,72,83)(H,73,84)(H,90,91)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t35-,36-,38-,39-,40-,41-,42-,43+,44+,45+/m0/s1
PubChem CID73357325
ChEMBLCHEMBL3038106
IUPHARN/A
BindingDB50408043
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
347906B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396
347907B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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