BDBM578 (2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide::ABT-378::Aluviran::CHEMBL729::LPV::Lopinavir

SMILES: CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1

InChI Key: InChIKey=KJHKTHWMRKYKJE-UHFFFAOYSA-N

Data: 17 KI  5 IC50  1 Kd  6 ITC

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 578   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
ATP-dependent translocase ABCB1 (Human)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Potassium voltage-gated channel subfamily H member 2 (Human)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	8.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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ATP-dependent translocase ABCB1 (Human)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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CAAX prenyl protease 1 homolog (Mouse)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	35	n/a	n/a	n/a	n/a	4.5	30
TBA									Citation and Details
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.0190	-15.2	n/a	n/a	n/a	n/a	n/a	4.7	37
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,D521N,V555I,N579D] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.0500	-14.6	n/a	n/a	n/a	n/a	n/a	4.7	37
TBA									Citation and Details
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,V583F] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.200	-13.8	n/a	n/a	n/a	n/a	n/a	4.7	37
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [482-580,I502K,I528M,T553A,V564F] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,L579M] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,V555I,A562V,G564S,I575V,L581M] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q498K,L501I,G539V,I545V,V555I,V573A] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [490-588,L523I,E525D,M526I,I544V,L553H,H559K,V572F,L579M] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Human)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Human)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Human)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES Show InChI	GoogleScholar	UniChem		1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 578

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)	GoogleScholar			-15.1	-11.3	-3.79	11.1	5	25
TBA					Details of this binding reaction
HIV-1 Protease Mutant, MDR-HM (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)	GoogleScholar			-11.3	-15.6	4.29	8.26	5	25
TBA					Details of this binding reaction
HIV-1 Protease Mutant, MDR-QM (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)	GoogleScholar			-12.8	-15.6	2.80	9.40	5	25
TBA					Details of this binding reaction
HIV-1 Protease Mutant (V82A/I84V) (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)	GoogleScholar			-13.9	-11.8	-2.10	10.2	5	25
TBA					Details of this binding reaction
HIV-1 Protease Mutant (M46I/I54V) (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)	GoogleScholar			-14.9	-14.9	0	10.9	5	25
TBA					Details of this binding reaction
HIV-1 Protease Mutant (L10I/L90M) (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)	GoogleScholar			-14.9	-13.3	-1.60	10.9	5	25
TBA					Details of this binding reaction