BDBM50163737 CHEMBL3799941

SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1

InChI Key: InChIKey=SBBYGVNSLWBXFB-IHZBLBIESA-N

Data: 6 KI  6 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 12 hits for monomerid = 50163737   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay				J Med Chem 59: 2849-78 (2016) BindingDB Entry DOI: 10.7270/Q2JH3P3H
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis				J Med Chem 59: 2849-78 (2016) BindingDB Entry DOI: 10.7270/Q2JH3P3H
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease V82F mutant				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease G48V mutant				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease V82A mutant				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease V82F mutant				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease V82A mutant				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay				J Med Chem 59: 2849-78 (2016) BindingDB Entry DOI: 10.7270/Q2JH3P3H
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis				J Med Chem 59: 2849-78 (2016) BindingDB Entry DOI: 10.7270/Q2JH3P3H
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50163737 (CHEMBL3799941) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r| Show InChI InChI=1S/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease G48V mutant				J Med Chem 62: 9375-9414 (2019) Article DOI: 10.1021/acs.jmedchem.9b00359
					More data for this Ligand-Target Pair