BDBM104102 (2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothiazolylsulfonyl)[(2S)-2- methylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-methyl-pentanamide (AG-23)

SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1

InChI Key: InChIKey=OVZSMGMZKQWSSF-FIGPNCGPSA-N

Data: 5 KI  6 EC50

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 11 hits for monomerid = 104102   

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)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV-1 protease M2 (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV-1 protease M3 (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV-1 protease M4 (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV-1 protease M1 (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.376	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description HIV protease inhibitor activities were determined by fluorescence resonance energy transfer (FRET) method. Protease substrate, Arg-Glu-(EDANS)-Ser-G...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
MDRC4 (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8.70	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV WT-C pol protein (wild-type clade C) (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.5	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV WT-B pol protein (wild-type clade B) (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.90	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV WT-A pol protein (wild-type clade A) (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.30	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
MDR1 (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.20	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair
HIV-1 isolate WT-control pol protein (CNDO control strain) (Human immunodeficiency virus)	BDBM104102 ((2S,3S)-2-(Acetylamino)-N-[(1S,2R)-3-[(6-benzothia...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(C)=O)[C@@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29?/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a
Massachusetts Institute of Technology					Assay Description Drug susceptibility assays were carried out by Monogram Bioscience against wild-type HIV-1 control and patient-derived strains of wild-type HIV-1 fro...				ACS Chem Biol 8: 2433-41 (2013) Article DOI: 10.1021/cb400468c BindingDB Entry DOI: 10.7270/Q2R2101Z
					More data for this Ligand-Target Pair