BDBM50532834 CHEMBL4516606

SMILES: [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC12CC3CC(CC(C3)C1)C2)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1

InChI Key: InChIKey=ZMOFGDZIKIFMEU-WWUGHDHNSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50532834   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50532834 (CHEMBL4516606) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC12CC3CC(CC(C3)C1)C2)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:15:16:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22| Show InChI InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21?,22?,23?,26-,27-,28+,29-,30+,32?/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluoro...				J Med Chem 59: 6826-37 (2016) Article DOI: 10.1021/acs.jmedchem.6b00639
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50532834 (CHEMBL4516606) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC12CC3CC(CC(C3)C1)C2)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:15:16:19:23.21.22,THB:21:20:17:23.22.24,21:22:19.20.25:17,24:22:19:25.16.17,24:16:19:23.21.22| Show InChI InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21?,22?,23?,26-,27-,28+,29-,30+,32?/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluoro...				J Med Chem 59: 6826-37 (2016) Article DOI: 10.1021/acs.jmedchem.6b00639
					More data for this Ligand-Target Pair