Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'tomei' and Initial = 'l'   

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
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547574 (CHEMBL4747964) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547568 (CHEMBL4791554) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547569 (CHEMBL4764193) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547572 (CHEMBL4788971) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547573 (CHEMBL4747827) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)CC |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547571 (CHEMBL4755277) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(N)=O)[C@@H](C)CC |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547566 (CHEMBL4790062) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547567 (CHEMBL4781886) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)[C@@H](C)CC |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169942 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-methanesu...) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H32ClN3O5S/c1-38(36,37)31-15-13-30(14-16-31)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547575 (CHEMBL4740349) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547565 (CHEMBL4756743) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)CC |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169930 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(cyclopropylme...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)NCC3CC3)c2c1 Show InChI InChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169904 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-diethylam...) Show SMILES CCN(CC)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C32H40ClN3O3/c1-3-34(4-2)26-16-18-35(19-17-26)29(37)21-36-28-20-24(32(38)39)12-15-27(28)30(22-8-6-5-7-9-22)31(36)23-10-13-25(33)14-11-23/h10-15,20,22,26H,3-9,16-19,21H2,1-2H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169922 (3-Cyclohexyl-1-[2-(4-diethylamino-piperidin-1-yl)-...) Show SMILES CCN(CC)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(OC)cc1 Show InChI InChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169906 (3-Cyclohexyl-1-[2-(2-diethylaminomethyl-morpholin-...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(CC3)N3CCC3)c2c1 Show InChI InChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169899 (3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...) Show SMILES COc1ccc(cc1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N1CCC(CC1)N(C)C)C(O)=O Show InChI InChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169911 (3-Cyclohexyl-1-[2-(2-diethylaminomethyl-morpholin-...) Show SMILES CCN(CC)CC1CN(CCO1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(OC)cc1 Show InChI InChI=1S/C33H43N3O5/c1-4-34(5-2)20-27-21-35(17-18-41-27)30(37)22-36-29-19-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-26(40-3)15-12-24/h11-16,19,23,27H,4-10,17-18,20-22H2,1-3H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547516 (CHEMBL4762897) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CSCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169903 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(isopropyl-met...) Show SMILES CC(C)N(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547550 (CHEMBL4760303) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(C)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547560 (CHEMBL4792032) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169915 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1...) Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1 Show InChI InChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169920 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-methyl-pi...) Show SMILES CN1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169931 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-{[methyl-(1-met...) Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547515 (CHEMBL4754176) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169919 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-dimethyla...) Show SMILES CN(C)C1CNC(C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C29H34ClN3O3/c1-32(2)22-15-24(31-16-22)26(34)17-33-25-14-20(29(35)36)10-13-23(25)27(18-6-4-3-5-7-18)28(33)19-8-11-21(30)12-9-19/h8-14,18,22,24,31H,3-7,15-17H2,1-2H3,(H,35,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35570 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 19) Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23 Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<14	n/a	2.20E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547555 (CHEMBL4794133) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(C)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Genome polyprotein [2420-2989,M2833T,R2963Q] (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35554 (thiophene scaffold, 21) Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)| Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547576 (CHEMBL4740544) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(C)C |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169932 (2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(dimethylcarba...) Show SMILES CN(C)C(=O)CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1 Show InChI InChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169921 (3-Cyclohexyl-2-[3-(3,3-difluoro-piperidin-1-ylmeth...) Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1cccc(CN2CCCC(F)(F)C2)c1 Show InChI InChI=1S/C31H37F2N3O3/c1-34(2)27(37)19-36-26-17-24(30(38)39)12-13-25(26)28(22-9-4-3-5-10-22)29(36)23-11-6-8-21(16-23)18-35-15-7-14-31(32,33)20-35/h6,8,11-13,16-17,22H,3-5,7,9-10,14-15,18-20H2,1-2H3,(H,38,39)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169929 (2-Cyclohex-1-enyl-3-cyclohexyl-1-[2-(4-dimethylami...) Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)C1=CCCCC1 |t:34| Show InChI InChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169916 (3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylme...) Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547514 (CHEMBL4746924) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35563 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 12) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Cl)c1 Show InChI InChI=1S/C20H15ClN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	3.80E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169910 (3-Cyclohexyl-1-[2-(4-methanesulfonyl-piperazin-1-y...) Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35553 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 1) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	20	n/a	7.10E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Genome polyprotein [2420-2989,P2914A,R2963Q] (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35553 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 1) Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547562 (CHEMBL4751630) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35560 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 9) Show SMILES COCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C21H17BrN2O3/c1-27-11-10-23-18-9-8-17-19-15(18)6-3-7-16(19)20(25)24(21(17)26)14-5-2-4-13(22)12-14/h2-9,12,23H,10-11H2,1H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547563 (CHEMBL4788462) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547570 (CHEMBL4785277) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CCC(=O)NC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(C)C |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35558 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 7) Show SMILES CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 Show InChI InChI=1S/C20H15BrN2O2/c1-2-22-17-10-9-16-18-14(17)7-4-8-15(18)19(24)23(20(16)25)13-6-3-5-12(21)11-13/h3-11,22H,2H2,1H3	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus genotype 1b (isolate BK) (HCV))	BDBM35569 (1H-benzo[de]isoquinoline-1,3(2H)-dione, 18) Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCNCC4)ccc(C1=O)c23 Show InChI InChI=1S/C23H20BrN3O2/c24-14-3-1-4-16(13-14)27-22(28)18-6-2-5-17-20(26-15-9-11-25-12-10-15)8-7-19(21(17)18)23(27)29/h1-8,13,15,25-26H,9-12H2	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	1.90E+3	n/a	n/a	7.5	23
IRBM-MRL Rome					Assay Description Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...				J Med Chem 52: 5217-27 (2009) Article DOI: 10.1021/jm900517t BindingDB Entry DOI: 10.7270/Q2X928P4
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547561 (CHEMBL4750320) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50169927 (3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-furan-3-y...) Show SMILES CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(O)=O Show InChI InChI=1S/C23H26N2O4/c1-24(2)20(26)13-25-19-12-16(23(27)28)8-9-18(19)21(15-6-4-3-5-7-15)22(25)17-10-11-29-14-17/h8-12,14-15H,3-7,13H2,1-2H3,(H,27,28)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
IRBM (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against by hepatitis C virus NS5B polymerase				J Med Chem 48: 4547-57 (2005) Article DOI: 10.1021/jm050056+ BindingDB Entry DOI: 10.7270/Q24B30VN
					More data for this Ligand-Target Pair
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50547552 (CHEMBL4754751) Show SMILES [H][C@@]12C[C@H](F)CN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCn1cc(C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(N)=O)nn1)NC(C)=O |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115738 BindingDB Entry DOI: 10.7270/Q2QV3R4S
					More data for this Ligand-Target Pair
RNA-directed RNA polymerase (Hepatitis C virus)	BDBM50158845 (2-(3-(3-(2-chlorobenzyl)ureido)thiophen-2-yl)-5,6-...) Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)NCc1ccccc1Cl Show InChI InChI=1S/C17H13ClN4O5S/c18-9-4-2-1-3-8(9)7-19-17(27)20-10-5-6-28-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-6,23H,7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
P. Angeletti S.p.A. (Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving manganese chelation				J Med Chem 49: 1693-705 (2006) Article DOI: 10.1021/jm051064t BindingDB Entry DOI: 10.7270/Q2QJ7GWR
					More data for this Ligand-Target Pair

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