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Ligand

NameFaldaprevir
Molecular formulaC40H49BrN6O9S
IUPAC name(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Molecular weight869.829
Hydrogen bond acceptor12
Hydrogen bond donor4
XlogP6.4
SynonymsBI 201335
BI-201335
CHEMBL1241348
UNII-958X4J301A
958X4J301A
[ Show all ]
Inchi KeyLLGDPTDZOVKFDU-XUHJSTDZSA-N
Inchi IDInChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
PubChem CID42601552
ChEMBLCHEMBL1241348
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 17
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1902295-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
1902415-hydroxytryptamine receptor 2AP14842Htr2aRattus norvegicus (Rat)471
1902325-hydroxytryptamine receptor 4O70528HTR4Cavia porcellus (Guinea pig)388
1902405-hydroxytryptamine receptor 6P50406HTR6Homo sapiens (Human)440
1902305-hydroxytryptamine receptor 7P34969HTR7Homo sapiens (Human)479
190238Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
190235Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
190228Alpha-1A adrenergic receptorP43140Adra1aRattus norvegicus (Rat)466
190227Alpha-2A adrenergic receptorP22909Adra2aRattus norvegicus (Rat)450
190239D(1A) dopamine receptorP21728DRD1Homo sapiens (Human)446
190237D(1B) dopamine receptorP21918DRD5Homo sapiens (Human)477
190233D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
190236D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400
526960D(4) dopamine receptorP21917DRD4Homo sapiens (Human)467
190231Histamine H1 receptorP35367HRH1Homo sapiens (Human)487
190234Histamine H2 receptorP25021HRH2Homo sapiens (Human)359
190242Thromboxane A2 receptorP21731TBXA2RHomo sapiens (Human)343

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