Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 545.6 BDBM1143

Wt: 545.6 BDBM50488747

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1143 ((4R,5R,6R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,6...) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](CCc4ccccc4)N(Cc4ccccc4)C3=O)cc12 |r| Show InChI InChI=1S/C34H35N5O2/c35-33-28-20-27(16-18-29(28)36-37-33)23-39-31(21-25-12-6-2-7-13-25)32(40)30(19-17-24-10-4-1-5-11-24)38(34(39)41)22-26-14-8-3-9-15-26/h1-16,18,20,30-32,40H,17,19,21-23H2,(H3,35,36,37)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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 Pharmaceuticals Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1143 ((4R,5R,6R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,6...) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](CCc4ccccc4)N(Cc4ccccc4)C3=O)cc12 |r| Show InChI InChI=1S/C34H35N5O2/c35-33-28-20-27(16-18-29(28)36-37-33)23-39-31(21-25-12-6-2-7-13-25)32(40)30(19-17-24-10-4-1-5-11-24)38(34(39)41)22-26-14-8-3-9-15-26/h1-16,18,20,30-32,40H,17,19,21-23H2,(H3,35,36,37)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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 Pharmaceuticals Company					Assay Description Inhibition constant of HIV protease inhibitors				J Med Chem 42: 135-52 (1999) Article DOI: 10.1021/jm9803626 BindingDB Entry DOI: 10.7270/Q28050S9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1143 ((4R,5R,6R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,6...) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](CCc4ccccc4)N(Cc4ccccc4)C3=O)cc12 |r| Show InChI InChI=1S/C34H35N5O2/c35-33-28-20-27(16-18-29(28)36-37-33)23-39-31(21-25-12-6-2-7-13-25)32(40)30(19-17-24-10-4-1-5-11-24)38(34(39)41)22-26-14-8-3-9-15-26/h1-16,18,20,30-32,40H,17,19,21-23H2,(H3,35,36,37)/t30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	0.281	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibitory activity of compound against HIV-1 aspartyl protease.				Bioorg Med Chem Lett 12: 3453-7 (2002) BindingDB Entry DOI: 10.7270/Q2B27WG3
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50488747 (CHEMBL2296973) Show SMILES Nc1n[nH]c2ccc(CN3C(Cc4ccccc4)C(O)C(CCc4ccccc4)N(Cc4ccccc4)C3=O)cc12 Show InChI InChI=1S/C34H35N5O2/c35-33-28-20-27(16-18-29(28)36-37-33)23-39-31(21-25-12-6-2-7-13-25)32(40)30(19-17-24-10-4-1-5-11-24)38(34(39)41)22-26-14-8-3-9-15-26/h1-16,18,20,30-32,40H,17,19,21-23H2,(H3,35,36,37)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article	0.282	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Human immunodeficiency virus 1 protease				Citation and Details Article DOI: 10.1007/s00044-012-0275-8 BindingDB Entry DOI: 10.7270/Q2R49TP4
					More data for this Ligand-Target Pair