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Ligand

NameCHEMBL3142174
Molecular formulaC39H56N10O6S
IUPAC name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(3S)-2-[(2S)-2-[6-(diaminomethylideneamino)hexanoylamino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoic acid
Molecular weight793.001
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP1.3
SynonymsN/A
Inchi KeyKLJPNEHTISTCIP-WKUHWAOOSA-N
Inchi IDInChI=1S/C39H56N10O6S/c40-38(41)44-17-7-1-2-16-33(50)46-29(22-27-13-9-19-56-27)35(52)48-23-26-12-4-3-10-24(26)20-32(48)36(53)49-30-15-6-5-11-25(30)21-31(49)34(51)47-28(37(54)55)14-8-18-45-39(42)43/h3-4,9-10,12-13,19,25,28-32H,1-2,5-8,11,14-18,20-23H2,(H,46,50)(H,47,51)(H,54,55)(H4,40,41,44)(H4,42,43,45)/t25?,28-,29-,30?,31-,32-/m0/s1
PubChem CID90662796
ChEMBLCHEMBL3142174
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
172030B2 bradykinin receptorQ28642BDKRB2Oryctolagus cuniculus (Rabbit)367

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