BDBM50054157 3-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(3-pyridylcarbamoyl)benzyl]-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]phenylcarboxamido}pyridine::CHEMBL433404

SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cccnc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cccnc2)[C@@H]1Cc1ccccc1

InChI Key: InChIKey=PFIHOIVFDOGGJU-GLGKVNTQSA-N

Data: 3 KI

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 = 50054157   

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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50054157 (3-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(3-pyr...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cccnc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cccnc2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C45H42N6O5/c52-41-39(25-31-11-3-1-4-12-31)50(29-33-15-7-17-35(23-33)43(54)48-37-19-9-21-46-27-37)45(56)51(40(42(41)53)26-32-13-5-2-6-14-32)30-34-16-8-18-36(24-34)44(55)49-38-20-10-22-47-28-38/h1-24,27-28,39-42,52-53H,25-26,29-30H2,(H,48,54)(H,49,55)/t39-,40-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease				J Med Chem 39: 4299-312 (1996) Article DOI: 10.1021/jm9602773 BindingDB Entry DOI: 10.7270/Q2T152QJ
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50054157 (3-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(3-pyr...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cccnc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cccnc2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C45H42N6O5/c52-41-39(25-31-11-3-1-4-12-31)50(29-33-15-7-17-35(23-33)43(54)48-37-19-9-21-46-27-37)45(56)51(40(42(41)53)26-32-13-5-2-6-14-32)30-34-16-8-18-36(24-34)44(55)49-38-20-10-22-47-28-38/h1-24,27-28,39-42,52-53H,25-26,29-30H2,(H,48,54)(H,49,55)/t39-,40-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lindsley F. Kimball Research Institute of The New York Blood Center Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 42: 249-59 (1999) Article DOI: 10.1021/jm980369n BindingDB Entry DOI: 10.7270/Q2JM28TM
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50054157 (3-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(3-pyr...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cccnc2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cccnc2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C45H42N6O5/c52-41-39(25-31-11-3-1-4-12-31)50(29-33-15-7-17-35(23-33)43(54)48-37-19-9-21-46-27-37)45(56)51(40(42(41)53)26-32-13-5-2-6-14-32)30-34-16-8-18-36(24-34)44(55)49-38-20-10-22-47-28-38/h1-24,27-28,39-42,52-53H,25-26,29-30H2,(H,48,54)(H,49,55)/t39-,40-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Binding affinity for HIV-1 protease				J Med Chem 39: 4299-312 (1996) Article DOI: 10.1021/jm9602773 BindingDB Entry DOI: 10.7270/Q2T152QJ
					More data for this Ligand-Target Pair