BDBM9158 (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-4-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::P3 benzofuran analog 8

SMILES: O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F

InChI Key: InChIKey=DIVWCYHNQIMLLP-NKBKYVEPSA-N

Data: 3 IC50

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 3 hits for monomerid = 9158   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM9158 ((2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydr...) Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33+/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	5.5	30
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: 3323-6 (2003) Article DOI: 10.1016/s0960-894x(03)00680-2 BindingDB Entry DOI: 10.7270/Q2K072GN
					More data for this Ligand-Target Pair
HIV-1 Protease Mutant V-18C (Human immunodeficiency virus type 1)	BDBM9158 ((2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydr...) Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33+/m1/s1	MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
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: 3323-6 (2003) Article DOI: 10.1016/s0960-894x(03)00680-2 BindingDB Entry DOI: 10.7270/Q2K072GN
					More data for this Ligand-Target Pair
HIV-1 Protease Mutant K-60C (Human immunodeficiency virus type 1)	BDBM9158 ((2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydr...) Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F |r| Show InChI InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-17-24-5-1-3-7-31(24)50-27)13-14-44(29)18-26(45)16-25(15-23-9-11-40-12-10-23)34(47)42-33-28-6-2-4-8-32(28)49-21-30(33)46/h1-12,17,25-26,29-30,33,45-46H,13-16,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33+/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
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: 3323-6 (2003) Article DOI: 10.1016/s0960-894x(03)00680-2 BindingDB Entry DOI: 10.7270/Q2K072GN
					More data for this Ligand-Target Pair