BDBM50054175 1N-propyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3-propylcarbamoylbenzyl)-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]benzamide::CHEMBL314008

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

InChI Key: InChIKey=LNHVJOYDAOVTNP-RNATXAOGSA-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 = 50054175   

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)	BDBM50054175 (1N-propyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...) Show SMILES CCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCC)C2=O)c1 Show InChI InChI=1S/C41H48N4O5/c1-3-21-42-39(48)33-19-11-17-31(23-33)27-44-35(25-29-13-7-5-8-14-29)37(46)38(47)36(26-30-15-9-6-10-16-30)45(41(44)50)28-32-18-12-20-34(24-32)40(49)43-22-4-2/h5-20,23-24,35-38,46-47H,3-4,21-22,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50054175 (1N-propyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...) Show SMILES CCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCC)C2=O)c1 Show InChI InChI=1S/C41H48N4O5/c1-3-21-42-39(48)33-19-11-17-31(23-33)27-44-35(25-29-13-7-5-8-14-29)37(46)38(47)36(26-30-15-9-6-10-16-30)45(41(44)50)28-32-18-12-20-34(24-32)40(49)43-22-4-2/h5-20,23-24,35-38,46-47H,3-4,21-22,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.359	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)	BDBM50054175 (1N-propyl-3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-(3...) Show SMILES CCCNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NCCC)C2=O)c1 Show InChI InChI=1S/C41H48N4O5/c1-3-21-42-39(48)33-19-11-17-31(23-33)27-44-35(25-29-13-7-5-8-14-29)37(46)38(47)36(26-30-15-9-6-10-16-30)45(41(44)50)28-32-18-12-20-34(24-32)40(49)43-22-4-2/h5-20,23-24,35-38,46-47H,3-4,21-22,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.359	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