BDBM591 (2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido)methyl]-N-(2-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidin-4-yl]formamido}ethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide::CHEMBL102664::penicillin deriv. 4

SMILES: [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1

InChI Key: InChIKey=RSEVSRUJHNNIBW-UWLABFHASA-N

Data: 5 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 5 hits for monomerid = 591   

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)	BDBM591 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	6.0	37
Glaxo Group Research Ltd.					Assay Description IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...				J Med Chem 36: 3120-8 (1993) Article DOI: 10.1021/jm00073a011 BindingDB Entry DOI: 10.7270/Q24F1NXP
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM591 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	6.0	37
Glaxo Group Research Ltd.					Assay Description IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...				J Med Chem 36: 3129-36 (1993) Article DOI: 10.1021/jm00073a012 BindingDB Entry DOI: 10.7270/Q20P0X6C
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM591 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM591 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Research and Development Limited Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV proteinase				J Med Chem 37: 3707-16 (1994) BindingDB Entry DOI: 10.7270/Q2V40T88
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM591 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Group Research Limited Curated by ChEMBL					Assay Description Inhibitory activity towards HIV-1 protease				J Med Chem 35: 3080-1 (1992) BindingDB Entry DOI: 10.7270/Q27H1HJQ
					More data for this Ligand-Target Pair