BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Date of publication Date in BindingDB Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID PubChem SID ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence 1 PDB ID(s) of Target Chain 1 UniProt (SwissProt) Recommended Name of Target Chain 1 UniProt (SwissProt) Entry Name of Target Chain 1 UniProt (SwissProt) Primary ID of Target Chain 1 UniProt (SwissProt) Secondary ID(s) of Target Chain 1 UniProt (SwissProt) Alternative ID(s) of Target Chain 1 UniProt (TrEMBL) Submitted Name of Target Chain 1 UniProt (TrEMBL) Entry Name of Target Chain 1 UniProt (TrEMBL) Primary ID of Target Chain 1 UniProt (TrEMBL) Secondary ID(s) of Target Chain 1 UniProt (TrEMBL) Alternative ID(s) of Target Chain 1 BindingDB Target Chain Sequence 2 PDB ID(s) of Target Chain 2 UniProt (SwissProt) Recommended Name of Target Chain 2 UniProt (SwissProt) Entry Name of Target Chain 2 UniProt (SwissProt) Primary ID of Target Chain 2 UniProt (SwissProt) Secondary ID(s) of Target Chain 2 UniProt (SwissProt) Alternative ID(s) of Target Chain 2 UniProt (TrEMBL) Submitted Name of Target Chain 2 UniProt (TrEMBL) Entry Name of Target Chain 2 UniProt (TrEMBL) Primary ID of Target Chain 2 UniProt (TrEMBL) Secondary ID(s) of Target Chain 2 UniProt (TrEMBL) Alternative ID(s) of Target Chain 2 BindingDB Target Chain Sequence 3 PDB ID(s) of Target Chain 3 UniProt (SwissProt) Recommended Name of Target Chain 3 UniProt (SwissProt) Entry Name of Target Chain 3 UniProt (SwissProt) Primary ID of Target Chain 3 UniProt (SwissProt) Secondary ID(s) of Target Chain 3 UniProt (SwissProt) Alternative ID(s) of Target Chain 3 UniProt (TrEMBL) Submitted Name of Target Chain 3 UniProt (TrEMBL) Entry Name of Target Chain 3 UniProt (TrEMBL) Primary ID of Target Chain 3 UniProt (TrEMBL) Secondary ID(s) of Target Chain 3 UniProt (TrEMBL) Alternative ID(s) of Target Chain 3 BindingDB Target Chain Sequence 4 PDB ID(s) of Target Chain 4 UniProt (SwissProt) Recommended Name of Target Chain 4 UniProt (SwissProt) Entry Name of Target Chain 4 UniProt (SwissProt) Primary ID of Target Chain 4 UniProt (SwissProt) Secondary ID(s) of Target Chain 4 UniProt (SwissProt) Alternative ID(s) of Target Chain 4 UniProt (TrEMBL) Submitted Name of Target Chain 4 UniProt (TrEMBL) Entry Name of Target Chain 4 UniProt (TrEMBL) Primary ID of Target Chain 4 UniProt (TrEMBL) Secondary ID(s) of Target Chain 4 UniProt (TrEMBL) Alternative ID(s) of Target Chain 4 BindingDB Target Chain Sequence 5 PDB ID(s) of Target Chain 5 UniProt (SwissProt) Recommended Name of Target Chain 5 UniProt (SwissProt) Entry Name of Target Chain 5 UniProt (SwissProt) Primary ID of Target Chain 5 UniProt (SwissProt) Secondary ID(s) of Target Chain 5 UniProt (SwissProt) Alternative ID(s) of Target Chain 5 UniProt (TrEMBL) Submitted Name of Target Chain 5 UniProt (TrEMBL) Entry Name of Target Chain 5 UniProt (TrEMBL) Primary ID of Target Chain 5 UniProt (TrEMBL) Secondary ID(s) of Target Chain 5 UniProt (TrEMBL) Alternative ID(s) of Target Chain 5 BindingDB Target Chain Sequence 6 PDB ID(s) of Target Chain 6 UniProt (SwissProt) Recommended Name of Target Chain 6 UniProt (SwissProt) Entry Name of Target Chain 6 UniProt (SwissProt) Primary ID of Target Chain 6 UniProt (SwissProt) Secondary ID(s) of Target Chain 6 UniProt (SwissProt) Alternative ID(s) of Target Chain 6 UniProt (TrEMBL) Submitted Name of Target Chain 6 UniProt (TrEMBL) Entry Name of Target Chain 6 UniProt (TrEMBL) Primary ID of Target Chain 6 UniProt (TrEMBL) Secondary ID(s) of Target Chain 6 UniProt (TrEMBL) Alternative ID(s) of Target Chain 6 BindingDB Target Chain Sequence 7 PDB ID(s) of Target Chain 7 UniProt (SwissProt) Recommended Name of Target Chain 7 UniProt (SwissProt) Entry Name of Target Chain 7 UniProt (SwissProt) Primary ID of Target Chain 7 UniProt (SwissProt) Secondary ID(s) of Target Chain 7 UniProt (SwissProt) Alternative ID(s) of Target Chain 7 UniProt (TrEMBL) Submitted Name of Target Chain 7 UniProt (TrEMBL) Entry Name of Target Chain 7 UniProt (TrEMBL) Primary ID of Target Chain 7 UniProt (TrEMBL) Secondary ID(s) of Target Chain 7 UniProt (TrEMBL) Alternative ID(s) of Target Chain 7 BindingDB Target Chain Sequence 8 PDB ID(s) of Target Chain 8 UniProt (SwissProt) Recommended Name of Target Chain 8 UniProt (SwissProt) Entry Name of Target Chain 8 UniProt (SwissProt) Primary ID of Target Chain 8 UniProt (SwissProt) Secondary ID(s) of Target Chain 8 UniProt (SwissProt) Alternative ID(s) of Target Chain 8 UniProt (TrEMBL) Submitted Name of Target Chain 8 UniProt (TrEMBL) Entry Name of Target Chain 8 UniProt (TrEMBL) Primary ID of Target Chain 8 UniProt (TrEMBL) Secondary ID(s) of Target Chain 8 UniProt (TrEMBL) Alternative ID(s) of Target Chain 8 BindingDB Target Chain Sequence 9 PDB ID(s) of Target Chain 9 UniProt (SwissProt) Recommended Name of Target Chain 9 UniProt (SwissProt) Entry Name of Target Chain 9 UniProt (SwissProt) Primary ID of Target Chain 9 UniProt (SwissProt) Secondary ID(s) of Target Chain 9 UniProt (SwissProt) Alternative ID(s) of Target Chain 9 UniProt (TrEMBL) Submitted Name of Target Chain 9 UniProt (TrEMBL) Entry Name of Target Chain 9 UniProt (TrEMBL) Primary ID of Target Chain 9 UniProt (TrEMBL) Secondary ID(s) of Target Chain 9 UniProt (TrEMBL) Alternative ID(s) of Target Chain 9 BindingDB Target Chain Sequence 10 PDB ID(s) of Target Chain 10 UniProt (SwissProt) Recommended Name of Target Chain 10 UniProt (SwissProt) Entry Name of Target Chain 10 UniProt (SwissProt) Primary ID of Target Chain 10 UniProt (SwissProt) Secondary ID(s) of Target Chain 10 UniProt (SwissProt) Alternative ID(s) of Target Chain 10 UniProt (TrEMBL) Submitted Name of Target Chain 10 UniProt (TrEMBL) Entry Name of Target Chain 10 UniProt (TrEMBL) Primary ID of Target Chain 10 UniProt (TrEMBL) Secondary ID(s) of Target Chain 10 UniProt (TrEMBL) Alternative ID(s) of Target Chain 10 BindingDB Target Chain Sequence 11 PDB ID(s) of Target Chain 11 UniProt (SwissProt) Recommended Name of Target Chain 11 UniProt (SwissProt) Entry Name of Target Chain 11 UniProt (SwissProt) Primary ID of Target Chain 11 UniProt (SwissProt) Secondary ID(s) of Target Chain 11 UniProt (SwissProt) Alternative ID(s) of Target Chain 11 UniProt (TrEMBL) Submitted Name of Target Chain 11 UniProt (TrEMBL) Entry Name of Target Chain 11 UniProt (TrEMBL) Primary ID of Target Chain 11 UniProt (TrEMBL) Secondary ID(s) of Target Chain 11 UniProt (TrEMBL) Alternative ID(s) of Target Chain 11 BindingDB Target Chain Sequence 12 PDB ID(s) of Target Chain 12 UniProt (SwissProt) Recommended Name of Target Chain 12 UniProt (SwissProt) Entry Name of Target Chain 12 UniProt (SwissProt) Primary ID of Target Chain 12 UniProt (SwissProt) Secondary ID(s) of Target Chain 12 UniProt (SwissProt) Alternative ID(s) of Target Chain 12 UniProt (TrEMBL) Submitted Name of Target Chain 12 UniProt (TrEMBL) Entry Name of Target Chain 12 UniProt (TrEMBL) Primary ID of Target Chain 12 UniProt (TrEMBL) Secondary ID(s) of Target Chain 12 UniProt (TrEMBL) Alternative ID(s) of Target Chain 12 BindingDB Target Chain Sequence 13 PDB ID(s) of Target Chain 13 UniProt (SwissProt) Recommended Name of Target Chain 13 UniProt (SwissProt) Entry Name of Target Chain 13 UniProt (SwissProt) Primary ID of Target Chain 13 UniProt (SwissProt) Secondary ID(s) of Target Chain 13 UniProt (SwissProt) Alternative ID(s) of Target Chain 13 UniProt (TrEMBL) Submitted Name of Target Chain 13 UniProt (TrEMBL) Entry Name of Target Chain 13 UniProt (TrEMBL) Primary ID of Target Chain 13 UniProt (TrEMBL) Secondary ID(s) of Target Chain 13 UniProt (TrEMBL) Alternative ID(s) of Target Chain 13 BindingDB Target Chain Sequence 14 PDB ID(s) of Target Chain 14 UniProt (SwissProt) Recommended Name of Target Chain 14 UniProt (SwissProt) Entry Name of Target Chain 14 UniProt (SwissProt) Primary ID of Target Chain 14 UniProt (SwissProt) Secondary ID(s) of Target Chain 14 UniProt (SwissProt) Alternative ID(s) of Target Chain 14 UniProt (TrEMBL) Submitted Name of Target Chain 14 UniProt (TrEMBL) Entry Name of Target Chain 14 UniProt (TrEMBL) Primary ID of Target Chain 14 UniProt (TrEMBL) Secondary ID(s) of Target Chain 14 UniProt (TrEMBL) Alternative ID(s) of Target Chain 14 BindingDB Target Chain Sequence 15 PDB ID(s) of Target Chain 15 UniProt (SwissProt) Recommended Name of Target Chain 15 UniProt (SwissProt) Entry Name of Target Chain 15 UniProt (SwissProt) Primary ID of Target Chain 15 UniProt (SwissProt) Secondary ID(s) of Target Chain 15 UniProt (SwissProt) Alternative ID(s) of Target Chain 15 UniProt (TrEMBL) Submitted Name of Target Chain 15 UniProt (TrEMBL) Entry Name of Target Chain 15 UniProt (TrEMBL) Primary ID of Target Chain 15 UniProt (TrEMBL) Secondary ID(s) of Target Chain 15 UniProt (TrEMBL) Alternative ID(s) of Target Chain 15 BindingDB Target Chain Sequence 16 PDB ID(s) of Target Chain 16 UniProt (SwissProt) Recommended Name of Target Chain 16 UniProt (SwissProt) Entry Name of Target Chain 16 UniProt (SwissProt) Primary ID of Target Chain 16 UniProt (SwissProt) Secondary ID(s) of Target Chain 16 UniProt (SwissProt) Alternative ID(s) of Target Chain 16 UniProt (TrEMBL) Submitted Name of Target Chain 16 UniProt (TrEMBL) Entry Name of Target Chain 16 UniProt (TrEMBL) Primary ID of Target Chain 16 UniProt (TrEMBL) Secondary ID(s) of Target Chain 16 UniProt (TrEMBL) Alternative ID(s) of Target Chain 16 BindingDB Target Chain Sequence 17 PDB ID(s) of Target Chain 17 UniProt (SwissProt) Recommended Name of Target Chain 17 UniProt (SwissProt) Entry Name of Target Chain 17 UniProt (SwissProt) Primary ID of Target Chain 17 UniProt (SwissProt) Secondary ID(s) of Target Chain 17 UniProt (SwissProt) Alternative ID(s) of Target Chain 17 UniProt (TrEMBL) Submitted Name of Target Chain 17 UniProt (TrEMBL) Entry Name of Target Chain 17 UniProt (TrEMBL) Primary ID of Target Chain 17 UniProt (TrEMBL) Secondary ID(s) of Target Chain 17 UniProt (TrEMBL) Alternative ID(s) of Target Chain 17 BindingDB Target Chain Sequence 18 PDB ID(s) of Target Chain 18 UniProt (SwissProt) Recommended Name of Target Chain 18 UniProt (SwissProt) Entry Name of Target Chain 18 UniProt (SwissProt) Primary ID of Target Chain 18 UniProt (SwissProt) Secondary ID(s) of Target Chain 18 UniProt (SwissProt) Alternative ID(s) of Target Chain 18 UniProt (TrEMBL) Submitted Name of Target Chain 18 UniProt (TrEMBL) Entry Name of Target Chain 18 UniProt (TrEMBL) Primary ID of Target Chain 18 UniProt (TrEMBL) Secondary ID(s) of Target Chain 18 UniProt (TrEMBL) Alternative ID(s) of Target Chain 18 BindingDB Target Chain Sequence 19 PDB ID(s) of Target Chain 19 UniProt (SwissProt) Recommended Name of Target Chain 19 UniProt (SwissProt) Entry Name of Target Chain 19 UniProt (SwissProt) Primary ID of Target Chain 19 UniProt (SwissProt) Secondary ID(s) of Target Chain 19 UniProt (SwissProt) Alternative ID(s) of Target Chain 19 UniProt (TrEMBL) Submitted Name of Target Chain 19 UniProt (TrEMBL) Entry Name of Target Chain 19 UniProt (TrEMBL) Primary ID of Target Chain 19 UniProt (TrEMBL) Secondary ID(s) of Target Chain 19 UniProt (TrEMBL) Alternative ID(s) of Target Chain 19 BindingDB Target Chain Sequence 20 PDB ID(s) of Target Chain 20 UniProt (SwissProt) Recommended Name of Target Chain 20 UniProt (SwissProt) Entry Name of Target Chain 20 UniProt (SwissProt) Primary ID of Target Chain 20 UniProt (SwissProt) Secondary ID(s) of Target Chain 20 UniProt (SwissProt) Alternative ID(s) of Target Chain 20 UniProt (TrEMBL) Submitted Name of Target Chain 20 UniProt (TrEMBL) Entry Name of Target Chain 20 UniProt (TrEMBL) Primary ID of Target Chain 20 UniProt (TrEMBL) Secondary ID(s) of Target Chain 20 UniProt (TrEMBL) Alternative ID(s) of Target Chain 20 BindingDB Target Chain Sequence 21 PDB ID(s) of Target Chain 21 UniProt (SwissProt) Recommended Name of Target Chain 21 UniProt (SwissProt) Entry Name of Target Chain 21 UniProt (SwissProt) Primary ID of Target Chain 21 UniProt (SwissProt) Secondary ID(s) of Target Chain 21 UniProt (SwissProt) Alternative ID(s) of Target Chain 21 UniProt (TrEMBL) Submitted Name of Target Chain 21 UniProt (TrEMBL) Entry Name of Target Chain 21 UniProt (TrEMBL) Primary ID of Target Chain 21 UniProt (TrEMBL) Secondary ID(s) of Target Chain 21 UniProt (TrEMBL) Alternative ID(s) of Target Chain 21 BindingDB Target Chain Sequence 22 PDB ID(s) of Target Chain 22 UniProt (SwissProt) Recommended Name of Target Chain 22 UniProt (SwissProt) Entry Name of Target Chain 22 UniProt (SwissProt) Primary ID of Target Chain 22 UniProt (SwissProt) Secondary ID(s) of Target Chain 22 UniProt (SwissProt) Alternative ID(s) of Target Chain 22 UniProt (TrEMBL) Submitted Name of Target Chain 22 UniProt (TrEMBL) Entry Name of Target Chain 22 UniProt (TrEMBL) Primary ID of Target Chain 22 UniProt (TrEMBL) Secondary ID(s) of Target Chain 22 UniProt (TrEMBL) Alternative ID(s) of Target Chain 22 BindingDB Target Chain Sequence 23 PDB ID(s) of Target Chain 23 UniProt (SwissProt) Recommended Name of Target Chain 23 UniProt (SwissProt) Entry Name of Target Chain 23 UniProt (SwissProt) Primary ID of Target Chain 23 UniProt (SwissProt) Secondary ID(s) of Target Chain 23 UniProt (SwissProt) Alternative ID(s) of Target Chain 23 UniProt (TrEMBL) Submitted Name of Target Chain 23 UniProt (TrEMBL) Entry Name of Target Chain 23 UniProt (TrEMBL) Primary ID of Target Chain 23 UniProt (TrEMBL) Secondary ID(s) of Target Chain 23 UniProt (TrEMBL) Alternative ID(s) of Target Chain 23 BindingDB Target Chain Sequence 24 PDB ID(s) of Target Chain 24 UniProt (SwissProt) Recommended Name of Target Chain 24 UniProt (SwissProt) Entry Name of Target Chain 24 UniProt (SwissProt) Primary ID of Target Chain 24 UniProt (SwissProt) Secondary ID(s) of Target Chain 24 UniProt (SwissProt) Alternative ID(s) of Target Chain 24 UniProt (TrEMBL) Submitted Name of Target Chain 24 UniProt (TrEMBL) Entry Name of Target Chain 24 UniProt (TrEMBL) Primary ID of Target Chain 24 UniProt (TrEMBL) Secondary ID(s) of Target Chain 24 UniProt (TrEMBL) Alternative ID(s) of Target Chain 24 BindingDB Target Chain Sequence 25 PDB ID(s) of Target Chain 25 UniProt (SwissProt) Recommended Name of Target Chain 25 UniProt (SwissProt) Entry Name of Target Chain 25 UniProt (SwissProt) Primary ID of Target Chain 25 UniProt (SwissProt) Secondary ID(s) of Target Chain 25 UniProt (SwissProt) Alternative ID(s) of Target Chain 25 UniProt (TrEMBL) Submitted Name of Target Chain 25 UniProt (TrEMBL) Entry Name of Target Chain 25 UniProt (TrEMBL) Primary ID of Target Chain 25 UniProt (TrEMBL) Secondary ID(s) of Target Chain 25 UniProt (TrEMBL) Alternative ID(s) of Target Chain 25 BindingDB Target Chain Sequence 26 PDB ID(s) of Target Chain 26 UniProt (SwissProt) Recommended Name of Target Chain 26 UniProt (SwissProt) Entry Name of Target Chain 26 UniProt (SwissProt) Primary ID of Target Chain 26 UniProt (SwissProt) Secondary ID(s) of Target Chain 26 UniProt (SwissProt) Alternative ID(s) of Target Chain 26 UniProt (TrEMBL) Submitted Name of Target Chain 26 UniProt (TrEMBL) Entry Name of Target Chain 26 UniProt (TrEMBL) Primary ID of Target Chain 26 UniProt (TrEMBL) Secondary ID(s) of Target Chain 26 UniProt (TrEMBL) Alternative ID(s) of Target Chain 26 BindingDB Target Chain Sequence 27 PDB ID(s) of Target Chain 27 UniProt (SwissProt) Recommended Name of Target Chain 27 UniProt (SwissProt) Entry Name of Target Chain 27 UniProt (SwissProt) Primary ID of Target Chain 27 UniProt (SwissProt) Secondary ID(s) of Target Chain 27 UniProt (SwissProt) Alternative ID(s) of Target Chain 27 UniProt (TrEMBL) Submitted Name of Target Chain 27 UniProt (TrEMBL) Entry Name of Target Chain 27 UniProt (TrEMBL) Primary ID of Target Chain 27 UniProt (TrEMBL) Secondary ID(s) of Target Chain 27 UniProt (TrEMBL) Alternative ID(s) of Target Chain 27 BindingDB Target Chain Sequence 28 PDB ID(s) of Target Chain 28 UniProt (SwissProt) Recommended Name of Target Chain 28 UniProt (SwissProt) Entry Name of Target Chain 28 UniProt (SwissProt) Primary ID of Target Chain 28 UniProt (SwissProt) Secondary ID(s) of Target Chain 28 UniProt (SwissProt) Alternative ID(s) of Target Chain 28 UniProt (TrEMBL) Submitted Name of Target Chain 28 UniProt (TrEMBL) Entry Name of Target Chain 28 UniProt (TrEMBL) Primary ID of Target Chain 28 UniProt (TrEMBL) Secondary ID(s) of Target Chain 28 UniProt (TrEMBL) Alternative ID(s) of Target Chain 28 BindingDB Target Chain Sequence 29 PDB ID(s) of Target Chain 29 UniProt (SwissProt) Recommended Name of Target Chain 29 UniProt (SwissProt) Entry Name of Target Chain 29 UniProt (SwissProt) Primary ID of Target Chain 29 UniProt (SwissProt) Secondary ID(s) of Target Chain 29 UniProt (SwissProt) Alternative ID(s) of Target Chain 29 UniProt (TrEMBL) Submitted Name of Target Chain 29 UniProt (TrEMBL) Entry Name of Target Chain 29 UniProt (TrEMBL) Primary ID of Target Chain 29 UniProt (TrEMBL) Secondary ID(s) of Target Chain 29 UniProt (TrEMBL) Alternative ID(s) of Target Chain 29 BindingDB Target Chain Sequence 30 PDB ID(s) of Target Chain 30 UniProt (SwissProt) Recommended Name of Target Chain 30 UniProt (SwissProt) Entry Name of Target Chain 30 UniProt (SwissProt) Primary ID of Target Chain 30 UniProt (SwissProt) Secondary ID(s) of Target Chain 30 UniProt (SwissProt) Alternative ID(s) of Target Chain 30 UniProt (TrEMBL) Submitted Name of Target Chain 30 UniProt (TrEMBL) Entry Name of Target Chain 30 UniProt (TrEMBL) Primary ID of Target Chain 30 UniProt (TrEMBL) Secondary ID(s) of Target Chain 30 UniProt (TrEMBL) Alternative ID(s) of Target Chain 30 BindingDB Target Chain Sequence 31 PDB ID(s) of Target Chain 31 UniProt (SwissProt) Recommended Name of Target Chain 31 UniProt (SwissProt) Entry Name of Target Chain 31 UniProt (SwissProt) Primary ID of Target Chain 31 UniProt (SwissProt) Secondary ID(s) of Target Chain 31 UniProt (SwissProt) Alternative ID(s) of Target Chain 31 UniProt (TrEMBL) Submitted Name of Target Chain 31 UniProt (TrEMBL) Entry Name of Target Chain 31 UniProt (TrEMBL) Primary ID of Target Chain 31 UniProt (TrEMBL) Secondary ID(s) of Target Chain 31 UniProt (TrEMBL) Alternative ID(s) of Target Chain 31 BindingDB Target Chain Sequence 32 PDB ID(s) of Target Chain 32 UniProt (SwissProt) Recommended Name of Target Chain 32 UniProt (SwissProt) Entry Name of Target Chain 32 UniProt (SwissProt) Primary ID of Target Chain 32 UniProt (SwissProt) Secondary ID(s) of Target Chain 32 UniProt (SwissProt) Alternative ID(s) of Target Chain 32 UniProt (TrEMBL) Submitted Name of Target Chain 32 UniProt (TrEMBL) Entry Name of Target Chain 32 UniProt (TrEMBL) Primary ID of Target Chain 32 UniProt (TrEMBL) Secondary ID(s) of Target Chain 32 UniProt (TrEMBL) Alternative ID(s) of Target Chain 32 BindingDB Target Chain Sequence 33 PDB ID(s) of Target Chain 33 UniProt (SwissProt) Recommended Name of Target Chain 33 UniProt (SwissProt) Entry Name of Target Chain 33 UniProt (SwissProt) Primary ID of Target Chain 33 UniProt (SwissProt) Secondary ID(s) of Target Chain 33 UniProt (SwissProt) Alternative ID(s) of Target Chain 33 UniProt (TrEMBL) Submitted Name of Target Chain 33 UniProt (TrEMBL) Entry Name of Target Chain 33 UniProt (TrEMBL) Primary ID of Target Chain 33 UniProt (TrEMBL) Secondary ID(s) of Target Chain 33 UniProt (TrEMBL) Alternative ID(s) of Target Chain 33 BindingDB Target Chain Sequence 34 PDB ID(s) of Target Chain 34 UniProt (SwissProt) Recommended Name of Target Chain 34 UniProt (SwissProt) Entry Name of Target Chain 34 UniProt (SwissProt) Primary ID of Target Chain 34 UniProt (SwissProt) Secondary ID(s) of Target Chain 34 UniProt (SwissProt) Alternative ID(s) of Target Chain 34 UniProt (TrEMBL) Submitted Name of Target Chain 34 UniProt (TrEMBL) Entry Name of Target Chain 34 UniProt (TrEMBL) Primary ID of Target Chain 34 UniProt (TrEMBL) Secondary ID(s) of Target Chain 34 UniProt (TrEMBL) Alternative ID(s) of Target Chain 34 BindingDB Target Chain Sequence 35 PDB ID(s) of Target Chain 35 UniProt (SwissProt) Recommended Name of Target Chain 35 UniProt (SwissProt) Entry Name of Target Chain 35 UniProt (SwissProt) Primary ID of Target Chain 35 UniProt (SwissProt) Secondary ID(s) of Target Chain 35 UniProt (SwissProt) Alternative ID(s) of Target Chain 35 UniProt (TrEMBL) Submitted Name of Target Chain 35 UniProt (TrEMBL) Entry Name of Target Chain 35 UniProt (TrEMBL) Primary ID of Target Chain 35 UniProt (TrEMBL) Secondary ID(s) of Target Chain 35 UniProt (TrEMBL) Alternative ID(s) of Target Chain 35 BindingDB Target Chain Sequence 36 PDB ID(s) of Target Chain 36 UniProt (SwissProt) Recommended Name of Target Chain 36 UniProt (SwissProt) Entry Name of Target Chain 36 UniProt (SwissProt) Primary ID of Target Chain 36 UniProt (SwissProt) Secondary ID(s) of Target Chain 36 UniProt (SwissProt) Alternative ID(s) of Target Chain 36 UniProt (TrEMBL) Submitted Name of Target Chain 36 UniProt (TrEMBL) Entry Name of Target Chain 36 UniProt (TrEMBL) Primary ID of Target Chain 36 UniProt (TrEMBL) Secondary ID(s) of Target Chain 36 UniProt (TrEMBL) Alternative ID(s) of Target Chain 36 BindingDB Target Chain Sequence 37 PDB ID(s) of Target Chain 37 UniProt (SwissProt) Recommended Name of Target Chain 37 UniProt (SwissProt) Entry Name of Target Chain 37 UniProt (SwissProt) Primary ID of Target Chain 37 UniProt (SwissProt) Secondary ID(s) of Target Chain 37 UniProt (SwissProt) Alternative ID(s) of Target Chain 37 UniProt (TrEMBL) Submitted Name of Target Chain 37 UniProt (TrEMBL) Entry Name of Target Chain 37 UniProt (TrEMBL) Primary ID of Target Chain 37 UniProt (TrEMBL) Secondary ID(s) of Target Chain 37 UniProt (TrEMBL) Alternative ID(s) of Target Chain 37 BindingDB Target Chain Sequence 38 PDB ID(s) of Target Chain 38 UniProt (SwissProt) Recommended Name of Target Chain 38 UniProt (SwissProt) Entry Name of Target Chain 38 UniProt (SwissProt) Primary ID of Target Chain 38 UniProt (SwissProt) Secondary ID(s) of Target Chain 38 UniProt (SwissProt) Alternative ID(s) of Target Chain 38 UniProt (TrEMBL) Submitted Name of Target Chain 38 UniProt (TrEMBL) Entry Name of Target Chain 38 UniProt (TrEMBL) Primary ID of Target Chain 38 UniProt (TrEMBL) Secondary ID(s) of Target Chain 38 UniProt (TrEMBL) Alternative ID(s) of Target Chain 38 BindingDB Target Chain Sequence 39 PDB ID(s) of Target Chain 39 UniProt (SwissProt) Recommended Name of Target Chain 39 UniProt (SwissProt) Entry Name of Target Chain 39 UniProt (SwissProt) Primary ID of Target Chain 39 UniProt (SwissProt) Secondary ID(s) of Target Chain 39 UniProt (SwissProt) Alternative ID(s) of Target Chain 39 UniProt (TrEMBL) Submitted Name of Target Chain 39 UniProt (TrEMBL) Entry Name of Target Chain 39 UniProt (TrEMBL) Primary ID of Target Chain 39 UniProt (TrEMBL) Secondary ID(s) of Target Chain 39 UniProt (TrEMBL) Alternative ID(s) of Target Chain 39 BindingDB Target Chain Sequence 40 PDB ID(s) of Target Chain 40 UniProt (SwissProt) Recommended Name of Target Chain 40 UniProt (SwissProt) Entry Name of Target Chain 40 UniProt (SwissProt) Primary ID of Target Chain 40 UniProt (SwissProt) Secondary ID(s) of Target Chain 40 UniProt (SwissProt) Alternative ID(s) of Target Chain 40 UniProt (TrEMBL) Submitted Name of Target Chain 40 UniProt (TrEMBL) Entry Name of Target Chain 40 UniProt (TrEMBL) Primary ID of Target Chain 40 UniProt (TrEMBL) Secondary ID(s) of Target Chain 40 UniProt (TrEMBL) Alternative ID(s) of Target Chain 40 BindingDB Target Chain Sequence 41 PDB ID(s) of Target Chain 41 UniProt (SwissProt) Recommended Name of Target Chain 41 UniProt (SwissProt) Entry Name of Target Chain 41 UniProt (SwissProt) Primary ID of Target Chain 41 UniProt (SwissProt) Secondary ID(s) of Target Chain 41 UniProt (SwissProt) Alternative ID(s) of Target Chain 41 UniProt (TrEMBL) Submitted Name of Target Chain 41 UniProt (TrEMBL) Entry Name of Target Chain 41 UniProt (TrEMBL) Primary ID of Target Chain 41 UniProt (TrEMBL) Secondary ID(s) of Target Chain 41 UniProt (TrEMBL) Alternative ID(s) of Target Chain 41 BindingDB Target Chain Sequence 42 PDB ID(s) of Target Chain 42 UniProt (SwissProt) Recommended Name of Target Chain 42 UniProt (SwissProt) Entry Name of Target Chain 42 UniProt (SwissProt) Primary ID of Target Chain 42 UniProt (SwissProt) Secondary ID(s) of Target Chain 42 UniProt (SwissProt) Alternative ID(s) of Target Chain 42 UniProt (TrEMBL) Submitted Name of Target Chain 42 UniProt (TrEMBL) Entry Name of Target Chain 42 UniProt (TrEMBL) Primary ID of Target Chain 42 UniProt (TrEMBL) Secondary ID(s) of Target Chain 42 UniProt (TrEMBL) Alternative ID(s) of Target Chain 42 BindingDB Target Chain Sequence 43 PDB ID(s) of Target Chain 43 UniProt (SwissProt) Recommended Name of Target Chain 43 UniProt (SwissProt) Entry Name of Target Chain 43 UniProt (SwissProt) Primary ID of Target Chain 43 UniProt (SwissProt) Secondary ID(s) of Target Chain 43 UniProt (SwissProt) Alternative ID(s) of Target Chain 43 UniProt (TrEMBL) Submitted Name of Target Chain 43 UniProt (TrEMBL) Entry Name of Target Chain 43 UniProt (TrEMBL) Primary ID of Target Chain 43 UniProt (TrEMBL) Secondary ID(s) of Target Chain 43 UniProt (TrEMBL) Alternative ID(s) of Target Chain 43 BindingDB Target Chain Sequence 44 PDB ID(s) of Target Chain 44 UniProt (SwissProt) Recommended Name of Target Chain 44 UniProt (SwissProt) Entry Name of Target Chain 44 UniProt (SwissProt) Primary ID of Target Chain 44 UniProt (SwissProt) Secondary ID(s) of Target Chain 44 UniProt (SwissProt) Alternative ID(s) of Target Chain 44 UniProt (TrEMBL) Submitted Name of Target Chain 44 UniProt (TrEMBL) Entry Name of Target Chain 44 UniProt (TrEMBL) Primary ID of Target Chain 44 UniProt (TrEMBL) Secondary ID(s) of Target Chain 44 UniProt (TrEMBL) Alternative ID(s) of Target Chain 44 BindingDB Target Chain Sequence 45 PDB ID(s) of Target Chain 45 UniProt (SwissProt) Recommended Name of Target Chain 45 UniProt (SwissProt) Entry Name of Target Chain 45 UniProt (SwissProt) Primary ID of Target Chain 45 UniProt (SwissProt) Secondary ID(s) of Target Chain 45 UniProt (SwissProt) Alternative ID(s) of Target Chain 45 UniProt (TrEMBL) Submitted Name of Target Chain 45 UniProt (TrEMBL) Entry Name of Target Chain 45 UniProt (TrEMBL) Primary ID of Target Chain 45 UniProt (TrEMBL) Secondary ID(s) of Target Chain 45 UniProt (TrEMBL) Alternative ID(s) of Target Chain 45 BindingDB Target Chain Sequence 46 PDB ID(s) of Target Chain 46 UniProt (SwissProt) Recommended Name of Target Chain 46 UniProt (SwissProt) Entry Name of Target Chain 46 UniProt (SwissProt) Primary ID of Target Chain 46 UniProt (SwissProt) Secondary ID(s) of Target Chain 46 UniProt (SwissProt) Alternative ID(s) of Target Chain 46 UniProt (TrEMBL) Submitted Name of Target Chain 46 UniProt (TrEMBL) Entry Name of Target Chain 46 UniProt (TrEMBL) Primary ID of Target Chain 46 UniProt (TrEMBL) Secondary ID(s) of Target Chain 46 UniProt (TrEMBL) Alternative ID(s) of Target Chain 46 BindingDB Target Chain Sequence 47 PDB ID(s) of Target Chain 47 UniProt (SwissProt) Recommended Name of Target Chain 47 UniProt (SwissProt) Entry Name of Target Chain 47 UniProt (SwissProt) Primary ID of Target Chain 47 UniProt (SwissProt) Secondary ID(s) of Target Chain 47 UniProt (SwissProt) Alternative ID(s) of Target Chain 47 UniProt (TrEMBL) Submitted Name of Target Chain 47 UniProt (TrEMBL) Entry Name of Target Chain 47 UniProt (TrEMBL) Primary ID of Target Chain 47 UniProt (TrEMBL) Secondary ID(s) of Target Chain 47 UniProt (TrEMBL) Alternative ID(s) of Target Chain 47 BindingDB Target Chain Sequence 48 PDB ID(s) of Target Chain 48 UniProt (SwissProt) Recommended Name of Target Chain 48 UniProt (SwissProt) Entry Name of Target Chain 48 UniProt (SwissProt) Primary ID of Target Chain 48 UniProt (SwissProt) Secondary ID(s) of Target Chain 48 UniProt (SwissProt) Alternative ID(s) of Target Chain 48 UniProt (TrEMBL) Submitted Name of Target Chain 48 UniProt (TrEMBL) Entry Name of Target Chain 48 UniProt (TrEMBL) Primary ID of Target Chain 48 UniProt (TrEMBL) Secondary ID(s) of Target Chain 48 UniProt (TrEMBL) Alternative ID(s) of Target Chain 48 BindingDB Target Chain Sequence 49 PDB ID(s) of Target Chain 49 UniProt (SwissProt) Recommended Name of Target Chain 49 UniProt (SwissProt) Entry Name of Target Chain 49 UniProt (SwissProt) Primary ID of Target Chain 49 UniProt (SwissProt) Secondary ID(s) of Target Chain 49 UniProt (SwissProt) Alternative ID(s) of Target Chain 49 UniProt (TrEMBL) Submitted Name of Target Chain 49 UniProt (TrEMBL) Entry Name of Target Chain 49 UniProt (TrEMBL) Primary ID of Target Chain 49 UniProt (TrEMBL) Secondary ID(s) of Target Chain 49 UniProt (TrEMBL) Alternative ID(s) of Target Chain 49 BindingDB Target Chain Sequence 50 PDB ID(s) of Target Chain 50 UniProt (SwissProt) Recommended Name of Target Chain 50 UniProt (SwissProt) Entry Name of Target Chain 50 UniProt (SwissProt) Primary ID of Target Chain 50 UniProt (SwissProt) Secondary ID(s) of Target Chain 50 UniProt (SwissProt) Alternative ID(s) of Target Chain 50 UniProt (TrEMBL) Submitted Name of Target Chain 50 UniProt (TrEMBL) Entry Name of Target Chain 50 UniProt (TrEMBL) Primary ID of Target Chain 50 UniProt (TrEMBL) Secondary ID(s) of Target Chain 50 UniProt (TrEMBL) Alternative ID(s) of Target Chain 50 15825 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |@:16| InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) QWAXKHKRTORLEM-UHFFFAOYSA-N 519 SQV::Invirase::CHEMBL114::Ro 31-8959::Fortovase::(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide::Saquinavir Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.23 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=519 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=519&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 441243 8030420 CHEMBL114 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15826 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r| InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) JPWJMZNJZWAWDA-UHFFFAOYSA-N 9291 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-(quinolin-2-ylformamido)acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 23 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.054 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9291 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9291&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 454380 46509242 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15827 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCOC1 |r| InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) JPWJMZNJZWAWDA-UHFFFAOYSA-N 9292 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-(quinolin-2-ylformamido)acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 24 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 5.4 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9292 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9292&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 454381 46509241 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15828 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1 |r| InChI=1S/C41H55N5O4/c1-41(2,3)45-39(49)35-24-30-18-9-10-19-31(30)25-46(35)26-36(47)34(23-27-13-5-4-6-14-27)43-40(50)37(29-16-7-8-17-29)44-38(48)33-22-21-28-15-11-12-20-32(28)42-33/h4-6,11-15,20-22,29-31,34-37,47H,7-10,16-19,23-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49) ZVSTVGCGZDZJQW-UHFFFAOYSA-N 9293 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-cyclopentyl-2-(quinolin-2-ylformamido)acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 25 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 2.6 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9293 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9293&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515888 46509962 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15829 CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| InChI=1S/C39H53N5O4/c1-25(2)35(42-36(46)31-20-19-27-15-11-12-18-30(27)40-31)38(48)41-32(21-26-13-7-6-8-14-26)34(45)24-44-23-29-17-10-9-16-28(29)22-33(44)37(47)43-39(3,4)5/h6-8,11-15,18-20,25,28-29,32-35,45H,9-10,16-17,21-24H2,1-5H3,(H,41,48)(H,42,46)(H,43,47) NIQINMSYVZRSSS-UHFFFAOYSA-N 9294 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 26 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.7 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9294 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9294&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 464721 46509967 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15830 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCSC1 |r| InChI=1S/C40H53N5O4S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) ZOMNPGWFMCUJBM-UHFFFAOYSA-N 9295 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[(2S)-2-(quinolin-2-ylformamido)-2-[(3R)-thiolan-3-yl]acetamido]butyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 31 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.6 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9295 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9295&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515889 46509969 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15831 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCSC1 |r| InChI=1S/C40H53N5O4S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) ZOMNPGWFMCUJBM-UHFFFAOYSA-N 9296 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-4-phenyl-3-[(2S)-2-(quinolin-2-ylformamido)-2-[(3S)-thiolan-3-yl]acetamido]butyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 32 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 3.3 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9296 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9296&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515890 46509974 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15832 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1 |r| InChI=1S/C40H53N5O6S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-52(50,51)25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) WGUDWHYBVHSPSU-UHFFFAOYSA-N 9297 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-[(3R)-1,1-dioxo--thiolan-3-yl]-2-(quinolin-2-ylformamido)acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 33 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.5 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9297 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9297&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515891 46509975 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15833 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 |r| InChI=1S/C40H53N5O6S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-52(50,51)25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) WGUDWHYBVHSPSU-UHFFFAOYSA-N 9298 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-[(3S)-1,1-dioxo--thiolan-3-yl]-2-(quinolin-2-ylformamido)acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 34 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 39 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9298 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9298&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515892 46509978 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15834 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOCC1 |r| InChI=1S/C41H55N5O5/c1-41(2,3)45-39(49)35-24-30-14-7-8-15-31(30)25-46(35)26-36(47)34(23-27-11-5-4-6-12-27)43-40(50)37(29-19-21-51-22-20-29)44-38(48)33-18-17-28-13-9-10-16-32(28)42-33/h4-6,9-13,16-18,29-31,34-37,47H,7-8,14-15,19-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49) RGTBPOJAPDHIJT-UHFFFAOYSA-N 9299 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-(oxan-4-yl)-2-(quinolin-2-ylformamido)acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 35 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 67.9 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9299 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9299&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515893 46509980 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15835 CN1CCN(CC1)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| InChI=1S/C40H59ClN8O5/c1-40(2,3)46-38(52)32-21-27-12-8-9-13-28(27)23-49(32)24-33(50)30(20-26-10-6-5-7-11-26)44-39(53)34(29-14-19-54-25-29)45-37(51)31-22-42-36(35(41)43-31)48-17-15-47(4)16-18-48/h5-7,10-11,22,27-30,32-34,50H,8-9,12-21,23-25H2,1-4H3,(H,44,53)(H,45,51)(H,46,52) OEBPYTHAFYTQCV-UHFFFAOYSA-N 9300 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]formamido}-2-[(3R)-oxolan-3-yl]acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 2 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.071 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9300 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9300&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515894 46509981 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15836 COC(=O)c1nc(Cl)c(N[C@@H]([C@H]2CCOC2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)nc1N |r| InChI=1S/C36H52ClN7O6/c1-36(2,3)43-33(46)26-17-22-12-8-9-13-23(22)18-44(26)19-27(45)25(16-21-10-6-5-7-11-21)39-34(47)28(24-14-15-50-20-24)41-32-30(37)40-29(31(38)42-32)35(48)49-4/h5-7,10-11,22-28,45H,8-9,12-20H2,1-4H3,(H,39,47)(H,43,46)(H3,38,41,42) LCKITJOWWCXRAD-UHFFFAOYSA-N 9301 methyl 5-{[(S)-{[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}(3R)-oxolan-3-ylmethyl]amino}-3-amino-6-chloropyrazine-2-carboxylate::Ro 31-8959 (Saquinavir) analog 27 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.16 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9301 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9301&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515895 46509983 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15837 CC(C)[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| InChI=1S/C38H52N6O4/c1-24(2)34(42-35(46)31-21-39-28-17-11-12-18-29(28)40-31)37(48)41-30(19-25-13-7-6-8-14-25)33(45)23-44-22-27-16-10-9-15-26(27)20-32(44)36(47)43-38(3,4)5/h6-8,11-14,17-18,21,24,26-27,30,32-34,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,41,48)(H,42,46)(H,43,47) COYUFXKETXXNHC-UHFFFAOYSA-N 9302 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-(quinoxalin-2-ylformamido)butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 36 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.39 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9302 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9302&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515896 46509243 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15838 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H]1CCOC1 |r| InChI=1S/C39H52N6O5/c1-39(2,3)44-37(48)33-20-26-13-7-8-14-27(26)22-45(33)23-34(46)31(19-25-11-5-4-6-12-25)42-38(49)35(28-17-18-50-24-28)43-36(47)32-21-40-29-15-9-10-16-30(29)41-32/h4-6,9-12,15-16,21,26-28,31,33-35,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,42,49)(H,43,47)(H,44,48) MGUCDSPLDUZWFB-UHFFFAOYSA-N 9303 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-(quinoxalin-2-ylformamido)acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 37 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.12 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9303 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9303&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515897 46509984 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15839 CN(C)c1nc(N)c(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| InChI=1S/C37H55ClN8O5/c1-37(2,3)44-34(48)27-18-23-13-9-10-14-24(23)19-46(27)20-28(47)26(17-22-11-7-6-8-12-22)40-35(49)29(25-15-16-51-21-25)42-36(50)30-32(39)43-33(45(4)5)31(38)41-30/h6-8,11-12,23-29,47H,9-10,13-21H2,1-5H3,(H2,39,43)(H,40,49)(H,42,50)(H,44,48) NPEMYFWDGCYISM-UHFFFAOYSA-N 9304 (3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-2-{[3-amino-6-chloro-5-(dimethylamino)pyrazin-2-yl]formamido}-2-[(3R)-oxolan-3-yl]acetamido]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 39 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.24 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9304 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9304&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515899 46509985 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15840 CN(C)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| InChI=1S/C37H54ClN7O5/c1-37(2,3)43-35(48)29-18-24-13-9-10-14-25(24)20-45(29)21-30(46)27(17-23-11-7-6-8-12-23)41-36(49)31(26-15-16-50-22-26)42-34(47)28-19-39-33(44(4)5)32(38)40-28/h6-8,11-12,19,24-27,29-31,46H,9-10,13-18,20-22H2,1-5H3,(H,41,49)(H,42,47)(H,43,48) BIHYGUVPMSZAHD-UHFFFAOYSA-N 9305 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6-chloro-5-(dimethylamino)pyrazin-2-yl]formamido}-2-[(3R)-oxolan-3-yl]acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 40 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.06 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9305 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9305&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515900 46509987 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15841 CC(C)[C@H](NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r| InChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46) KECQKQUDKBXADS-UHFFFAOYSA-N 9306 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-[(4-oxo-4H-chromen-2-yl)formamido]butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 41 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.15 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9306 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9306&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515901 46509989 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15842 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1 |r| InChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47) PUWGCBYRYTWKFB-UHFFFAOYSA-N 9307 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(4-oxo-4H-chromen-2-yl)formamido]-2-[(3R)-oxolan-3-yl]acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 42 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 0.11 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9307 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9307&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515902 46510018 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497 15843 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnccn1)[C@H]1CCOC1 |r| InChI=1S/C35H50N6O5/c1-35(2,3)40-33(44)29-18-24-11-7-8-12-25(24)20-41(29)21-30(42)27(17-23-9-5-4-6-10-23)38-34(45)31(26-13-16-46-22-26)39-32(43)28-19-36-14-15-37-28/h4-6,9-10,14-15,19,24-27,29-31,42H,7-8,11-13,16-18,20-22H2,1-3H3,(H,38,45)(H,39,43)(H,40,44) DBSUAMMVSYETMT-UHFFFAOYSA-N 9308 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-(pyrazin-2-ylformamido)acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 38 Dimer of Gag-Pol polyprotein [489-587] Human immunodeficiency virus 1 2.83 5.5000 30.00 C Curated from the literature by BindingDB 10.1021/jm00068a006 10.7270/Q28G8HX8 8360874 aid1796310 Ghosh, AK; Thompson, WJ; Holloway, MK; McKee, SP; Duong, TT; Lee, HY; Munson, PM; Smith, AM; Wai, JM; Darke, PL 8/6/1993 5/23/2006 Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9308 http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=com&complexid=50&target=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/rwd/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9308&enzyme=Dimer+of+Gag-Pol+polyprotein+%5B489-587%5D&column=ki&startPg=0&Increment=50&submit=Search 515898 46510019 1 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF 9HVP,7YF6,7WCQ,7WBS,6OYR,6OYD,6OGP,6MCS,6MCR,5IVS,5IVR,5IVQ,5HVP,4PHV,4LL3,3S85,3M9F,2QMP,2HVP,1VIK,1VIJ,1SBG,1PRO,1IZH,1HXW,1EBY,1A8G Gag-Pol polyprotein POL_HV1N5 P12497