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BDBM9149 (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{2-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]propan-2-yl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::P3 pyridyl oxazole analog 7

SMILES: CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccccn1

InChI Key: InChIKey=RTAOSKPTWQTCBX-GIWSTSDLSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9149   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM9149
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccccn1 |r|
Show InChI InChI=1S/C39H45F3N6O6/c1-38(2,37-44-20-33(54-37)29-13-8-9-15-43-29)48-17-16-47(30(22-48)36(52)45-24-39(40,41)42)21-27(49)19-26(18-25-10-4-3-5-11-25)35(51)46-34-28-12-6-7-14-32(28)53-23-31(34)50/h3-15,20,26-27,30-31,34,49-50H,16-19,21-24H2,1-2H3,(H,45,52)(H,46,51)/t26-,27+,30+,31-,34+/m1/s1
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Article
PubMed
n/an/a 0.0400n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 13: 2573-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00474-8
BindingDB Entry DOI: 10.7270/Q2TD9VJ4
More data for this
Ligand-Target Pair