Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 527.7 BDBM50481432

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

Found 2 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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50481432 (CHEMBL597982) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@@H](NC(=O)c1cccc(O)c1C)c1cccs1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C29H41N3O4S/c1-18-21(11-7-12-23(18)33)27(35)30-26(25-13-8-14-37-25)24(34)17-32-16-20-10-6-5-9-19(20)15-22(32)28(36)31-29(2,3)4/h7-8,11-14,19-20,22,24,26,33-34H,5-6,9-10,15-17H2,1-4H3,(H,30,35)(H,31,36)/t19-,20+,22-,24+,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50481432 (CHEMBL597982) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@@H](NC(=O)c1cccc(O)c1C)c1cccs1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C29H41N3O4S/c1-18-21(11-7-12-23(18)33)27(35)30-26(25-13-8-14-37-25)24(34)17-32-16-20-10-6-5-9-19(20)15-22(32)28(36)31-29(2,3)4/h7-8,11-14,19-20,22,24,26,33-34H,5-6,9-10,15-17H2,1-4H3,(H,30,35)(H,31,36)/t19-,20+,22-,24+,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi della Basilicata Curated by ChEMBL					Assay Description Inhibition of recombinant wild type HIV1 protease assessed as hydrolysis of fluorogenic substrate				J Med Chem 53: 1451-7 (2010) Article DOI: 10.1021/jm900846f BindingDB Entry DOI: 10.7270/Q2P271XP
					More data for this Ligand-Target Pair