BDBM50054173 2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(3-methyl-2-pyridylcarbamoyl)benzyl]-2-oxo-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]phenylcarboxamido}-3-methylpyridine::CHEMBL85585

SMILES: Cc1cccnc1NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncccc3C)C2=O)c1

InChI Key: InChIKey=QKUZOQWGKMBGSS-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 = 50054173   

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)	BDBM50054173 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(3-methyl-2-...) Show SMILES Cc1cccnc1NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncccc3C)C2=O)c1 Show InChI InChI=1S/C47H46N6O5/c1-31-13-11-23-48-43(31)50-45(56)37-21-9-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)41(54)42(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-10-22-38(26-36)46(57)51-44-32(2)14-12-24-49-44/h3-26,39-42,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	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)	BDBM50054173 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(3-methyl-2-...) Show SMILES Cc1cccnc1NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncccc3C)C2=O)c1 Show InChI InChI=1S/C47H46N6O5/c1-31-13-11-23-48-43(31)50-45(56)37-21-9-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)41(54)42(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-10-22-38(26-36)46(57)51-44-32(2)14-12-24-49-44/h3-26,39-42,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	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)	BDBM50054173 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(3-methyl-2-...) Show SMILES Cc1cccnc1NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncccc3C)C2=O)c1 Show InChI InChI=1S/C47H46N6O5/c1-31-13-11-23-48-43(31)50-45(56)37-21-9-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)41(54)42(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-10-22-38(26-36)46(57)51-44-32(2)14-12-24-49-44/h3-26,39-42,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,41+,42+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	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