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Ligand

NameCHEMBL413382
Molecular formulaC47H75N13O11
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Molecular weight998.197
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP-4.1
SynonymsBDBM50089310
2-({1-[2-(2-{2-[(1-{1-[2-(2,6-Diamino-hexanoylamino)-5-guanidino-pentanoyl]-pyrrolidine-2-carbonyl}-pyrrolidine-2-carbonyl)-amino]-acetylamino}-3-phenyl-propionylamino)-3-hydroxy-propionyl]-pyrrolidine-2-carbonyl}-amino)-4-methyl-pentanoic acid([des-Arg10
Inchi KeyAGTPZUQKOYEAOH-IIVNDDJOSA-N
Inchi IDInChI=1S/C47H75N13O11/c1-28(2)24-33(46(70)71)56-42(66)36-17-10-21-58(36)44(68)34(27-61)57-40(64)32(25-29-12-4-3-5-13-29)54-38(62)26-53-41(65)35-16-9-22-59(35)45(69)37-18-11-23-60(37)43(67)31(15-8-20-52-47(50)51)55-39(63)30(49)14-6-7-19-48/h3-5,12-13,28,30-37,61H,6-11,14-27,48-49H2,1-2H3,(H,53,65)(H,54,62)(H,55,63)(H,56,66)(H,57,64)(H,70,71)(H4,50,51,52)/t30?,31-,32+,33+,34+,35+,36+,37+/m1/s1
PubChem CID44316163
ChEMBLN/A
IUPHARN/A
BindingDB50089310
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
5198B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353
5199B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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