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Ligand

NameCHEMBL2112698
Molecular formulaC51H77N19O13S2
IUPAC name(2S)-2-[[2-[(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1228.42
Hydrogen bond acceptor19
Hydrogen bond donor16
XlogP-7.6
SynonymsBDBM50408748
Inchi KeyMXJQZOZFDCAXRY-SVTBVOTRSA-N
Inchi IDInChI=1S/C51H77N19O13S2/c52-29(9-3-15-59-49(53)54)41(75)65-30(10-4-16-60-50(55)56)45(79)68-18-6-13-36(68)47(81)69-23-27(72)20-37(69)44(78)62-22-39(73)64-32(21-28-8-7-19-84-28)42(76)66-33(25-71)43(77)67-34-26-85-38-14-2-1-12-35(38)70(46(34)80)24-40(74)63-31(48(82)83)11-5-17-61-51(57)58/h1-2,7-8,12,14,19,27,29-34,36-37,71-72H,3-6,9-11,13,15-18,20-26,52H2,(H,62,78)(H,63,74)(H,64,73)(H,65,75)(H,66,76)(H,67,77)(H,82,83)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t27?,29-,30+,31+,32+,33+,34-,36+,37+/m1/s1
PubChem CID71450888
ChEMBLCHEMBL2112698
IUPHARN/A
BindingDB50408748
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
216567B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353
216565B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
216566B2 bradykinin receptorP25023Bdkrb2Rattus norvegicus (Rat)396

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