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Ligand

NameCHEMBL3142396
Molecular formulaC59H83N19O13S
IUPAC name(2S)-2-[[(2S)-1-[(3S)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-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]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3-dihydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1298.49
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP-6.6
SynonymsN/A
Inchi KeyCTAAIJRNOWQTDS-CRQLKRNVSA-N
Inchi IDInChI=1S/C59H83N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-4,9-13,17,23,35,37-41,43-46,79-80H,5-8,14-16,18-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t35?,37-,38+,39-,40-,41-,43-,44-,45-,46-/m0/s1
PubChem CID90662945
ChEMBLCHEMBL3142396
IUPHARN/A
BindingDBN/A
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
49923B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353
49924B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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