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Ligand

NameCHEMBL408645
Molecular formulaC57H80N20O13S
IUPAC name(2R)-2-[[2-[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]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1285.45
Hydrogen bond acceptor19
Hydrogen bond donor16
XlogP-6.5
SynonymsBDBM50081657
(3-(Ser-Thi-Gly-Hyp-Pro-Arg-D-Arg-H)-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl)-acetyl-(Arg-OH)
Inchi KeyCPACMRSWYNTECZ-VGHODPJJSA-N
Inchi IDInChI=1S/C57H80N20O13S/c58-35(15-6-20-65-55(59)60)47(82)71-36(16-7-21-66-56(61)62)51(86)75-23-9-19-41(75)52(87)76-28-32(79)25-42(76)50(85)68-27-43(80)70-38(26-33-13-10-24-91-33)48(83)72-39(30-78)49(84)74-46-53(88)77(29-44(81)69-37(54(89)90)17-8-22-67-57(63)64)40-18-5-4-14-34(40)45(73-46)31-11-2-1-3-12-31/h1-5,10-14,18,24,32,35-39,41-42,46,78-79H,6-9,15-17,19-23,25-30,58H2,(H,68,85)(H,69,81)(H,70,80)(H,71,82)(H,72,83)(H,74,84)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t32?,35-,36+,37-,38+,39+,41+,42+,46?/m1/s1
PubChem CID44355242
ChEMBLN/A
IUPHARN/A
BindingDB50081657
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
47171B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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