Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'cerretani' and Initial = 'm'   

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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306179 (5-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306173 (5-fluoro-2-(3-fluoro-4-((methylamino)methyl)phenyl...) Show SMILES CNCc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-12(6-14(9)18)22-8-10-4-11(17)5-13(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
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
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50406432 (CHEMBL5288562) Show SMILES CC(C)(O)CCS(=O)(=O)c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C11H17NO5S2/c1-11(2,13)7-8-18(14,15)9-3-5-10(6-4-9)19(12,16)17/h3-6,13H,7-8H2,1-2H3,(H2,12,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306168 (2-(4-(azetidine-3-carboxamido)-3-fluorophenyl)-5-f...) Show SMILES NC(=O)c1cc(F)cc2cn(nc12)-c1ccc(NC(=O)C2CNC2)c(F)c1 Show InChI InChI=1S/C18H15F2N5O2/c19-11-3-9-8-25(24-16(9)13(4-11)17(21)26)12-1-2-15(14(20)5-12)23-18(27)10-6-22-7-10/h1-5,8,10,22H,6-7H2,(H2,21,26)(H,23,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306184 (2-(3-fluoro-4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1F)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-5-6-12(7-14(10)17)21-9-11-3-2-4-13(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306186 (2-(3-methoxy-4-((methylamino)methyl)phenyl)-2H-ind...) Show SMILES CNCc1ccc(cc1OC)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H18N4O2/c1-19-9-11-6-7-13(8-15(11)23-2)21-10-12-4-3-5-14(17(18)22)16(12)20-21/h3-8,10,19H,9H2,1-2H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50406430 (CHEMBL5274747) Show SMILES NS(=O)(=O)c1ccc(SCCCO)s1 Show InChI InChI=1S/C7H11NO3S3/c8-14(10,11)7-3-2-6(13-7)12-5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,10,11)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306171 (2-(4-(azetidine-3-carboxamido)phenyl)-5-fluoro-2H-...) Show SMILES NC(=O)c1cc(F)cc2cn(nc12)-c1ccc(NC(=O)C2CNC2)cc1 Show InChI InChI=1S/C18H16FN5O2/c19-12-5-10-9-24(23-16(10)15(6-12)17(20)25)14-3-1-13(2-4-14)22-18(26)11-7-21-8-11/h1-6,9,11,21H,7-8H2,(H2,20,25)(H,22,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306181 (5-chloro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2cc(Cl)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15ClN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306187 (2-(4-((methylamino)methyl)-3-(trifluoromethyl)phen...) Show SMILES CNCc1ccc(cc1C(F)(F)F)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C17H15F3N4O/c1-22-8-10-5-6-12(7-14(10)17(18,19)20)24-9-11-3-2-4-13(16(21)25)15(11)23-24/h2-7,9,22H,8H2,1H3,(H2,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306210 (2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-ca...) Show SMILES CNCc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O/c1-18-9-11-5-7-13(8-6-11)20-10-12-3-2-4-14(16(17)21)15(12)19-20/h2-8,10,18H,9H2,1H3,(H2,17,21)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50406429 (CHEMBL5276842) Show SMILES CC(=O)OCCS(=O)(=O)c1ccc(s1)S(N)(=O)=O Show InChI InChI=1S/C8H11NO6S3/c1-6(10)15-4-5-17(11,12)7-2-3-8(16-7)18(9,13)14/h2-3H,4-5H2,1H3,(H2,9,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human dihydrofolate reductase				Citation and Details
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306167 (5-fluoro-2-(3-fluoro-4-(1-methylazetidine-3-carbox...) Show SMILES CN1CC(C1)C(=O)Nc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C19H17F2N5O2/c1-25-7-11(8-25)19(28)23-16-3-2-13(6-15(16)21)26-9-10-4-12(20)5-14(18(22)27)17(10)24-26/h2-6,9,11H,7-8H2,1H3,(H2,22,27)(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306170 (5-fluoro-2-(4-(1-methylazetidine-3-carboxamido)phe...) Show SMILES CN1CC(C1)C(=O)Nc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C19H18FN5O2/c1-24-8-12(9-24)19(27)22-14-2-4-15(5-3-14)25-10-11-6-13(20)7-16(18(21)26)17(11)23-25/h2-7,10,12H,8-9H2,1H3,(H2,21,26)(H,22,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306174 (5-fluoro-2-(2-fluoro-4-((methylamino)methyl)phenyl...) Show SMILES CNCc1ccc(c(F)c1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-14(13(18)4-9)22-8-10-5-11(17)6-12(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50406431 (CHEMBL5278011) Show SMILES NS(=O)(=O)c1ccc(c(F)c1)S(=O)(=O)CCO Show InChI InChI=1S/C8H10FNO5S2/c9-7-5-6(17(10,14)15)1-2-8(7)16(12,13)4-3-11/h1-2,5,11H,3-4H2,(H2,10,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of dihydrofolate reductase in Candida albicans (in vitro).				Citation and Details
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306180 (4-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2c(F)ccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-11(5-3-10)21-9-13-14(17)7-6-12(16(18)22)15(13)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306192 (2-(4-(azetidine-3-carboxamido)phenyl)-2H-indazole-...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)C2CNC2)cc1 Show InChI InChI=1S/C18H17N5O2/c19-17(24)15-3-1-2-11-10-23(22-16(11)15)14-6-4-13(5-7-14)21-18(25)12-8-20-9-12/h1-7,10,12,20H,8-9H2,(H2,19,24)(H,21,25)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306196 (2-(4-(1-methylpiperidine-4-carboxamido)phenyl)-2H-...) Show SMILES CN1CCC(CC1)C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C21H23N5O2/c1-25-11-9-14(10-12-25)21(28)23-16-5-7-17(8-6-16)26-13-15-3-2-4-18(20(22)27)19(15)24-26/h2-8,13-14H,9-12H2,1H3,(H2,22,27)(H,23,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306200 (2-(4-(2-(pyrrolidin-1-yl)acetamido)phenyl)-2H-inda...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)CN2CCCC2)cc1 Show InChI InChI=1S/C20H21N5O2/c21-20(27)17-5-3-4-14-12-25(23-19(14)17)16-8-6-15(7-9-16)22-18(26)13-24-10-1-2-11-24/h3-9,12H,1-2,10-11,13H2,(H2,21,27)(H,22,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306205 (2-(4-(pyridin-4-ylmethylcarbamoyl)phenyl)-2H-indaz...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)C(=O)NCc1ccncc1 Show InChI InChI=1S/C21H17N5O2/c22-20(27)18-3-1-2-16-13-26(25-19(16)18)17-6-4-15(5-7-17)21(28)24-12-14-8-10-23-11-9-14/h1-11,13H,12H2,(H2,22,27)(H,24,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306209 (2-(4-(2-(dimethylamino)ethylcarbamoyl)phenyl)-2H-i...) Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C19H21N5O2/c1-23(2)11-10-21-19(26)13-6-8-15(9-7-13)24-12-14-4-3-5-16(18(20)25)17(14)22-24/h3-9,12H,10-11H2,1-2H3,(H2,20,25)(H,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
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
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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306169 ((R)-5-fluoro-2-(3-fluoro-4-(1-methylpiperidine-3-c...) Show SMILES CN1CCC[C@H](C1)C(=O)Nc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C21H21F2N5O2/c1-27-6-2-3-12(10-27)21(30)25-18-5-4-15(9-17(18)23)28-11-13-7-14(22)8-16(20(24)29)19(13)26-28/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H2,24,29)(H,25,30)/t12-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306185 (2-(3-hydroxy-4-((methylamino)methyl)phenyl)-2H-ind...) Show SMILES CNCc1ccc(cc1O)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C16H16N4O2/c1-18-8-10-5-6-12(7-14(10)21)20-9-11-3-2-4-13(16(17)22)15(11)19-20/h2-7,9,18,21H,8H2,1H3,(H2,17,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306201 (2-(4-(2-(dimethylamino)acetamido)phenyl)-2H-indazo...) Show SMILES CN(C)CC(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 Show InChI InChI=1S/C18H19N5O2/c1-22(2)11-16(24)20-13-6-8-14(9-7-13)23-10-12-4-3-5-15(18(19)25)17(12)21-23/h3-10H,11H2,1-2H3,(H2,19,25)(H,20,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306172 (5-fluoro-2-(4-(1-methylpiperidine-4-carboxamido)ph...) Show SMILES CN1CCC(CC1)C(=O)Nc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1 Show InChI InChI=1S/C21H22FN5O2/c1-26-8-6-13(7-9-26)21(29)24-16-2-4-17(5-3-16)27-12-14-10-15(22)11-18(20(23)28)19(14)25-27/h2-5,10-13H,6-9H2,1H3,(H2,23,28)(H,24,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					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
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50296561 (CHEMBL560790 | N-(2-(6-oxo-6,7,8,9-tetrahydro-3H-p...) Show SMILES O=C(NCCc1c[nH]c2ccc3C(=O)NCCc3c12)N1CCCNCC1 Show InChI InChI=1S/C19H25N5O2/c25-18-15-2-3-16-17(14(15)5-8-21-18)13(12-23-16)4-7-22-19(26)24-10-1-6-20-9-11-24/h2-3,12,20,23H,1,4-11H2,(H,21,25)(H,22,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP2 expressed in baculovirus system				Bioorg Med Chem Lett 19: 4042-5 (2009) Article DOI: 10.1016/j.bmcl.2009.06.031 BindingDB Entry DOI: 10.7270/Q2WH2Q09
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306193 ((S)-2-(4-(1-methylpyrrolidine-2-carboxamido)phenyl...) Show SMILES CN1CCC[C@H]1C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C20H21N5O2/c1-24-11-3-6-17(24)20(27)22-14-7-9-15(10-8-14)25-12-13-4-2-5-16(19(21)26)18(13)23-25/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H2,21,26)(H,22,27)/t17-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306190 (2-(4-((N-methylazetidine-3-carboxamido)methyl)phen...) Show SMILES CN(Cc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1)C(=O)C1CNC1 Show InChI InChI=1S/C20H21N5O2/c1-24(20(27)15-9-22-10-15)11-13-5-7-16(8-6-13)25-12-14-3-2-4-17(19(21)26)18(14)23-25/h2-8,12,15,22H,9-11H2,1H3,(H2,21,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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 Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					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
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306178 (6-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1cc2ccc(F)c(C(N)=O)c2n1 Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-5-12(6-3-10)21-9-11-4-7-13(17)14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306183 (3-chloro-2-(4-((methylamino)methyl)phenyl)-2H-inda...) Show SMILES CNCc1ccc(cc1)-n1nc2c(cccc2c1Cl)C(N)=O Show InChI InChI=1S/C16H15ClN4O/c1-19-9-10-5-7-11(8-6-10)21-15(17)12-3-2-4-13(16(18)22)14(12)20-21/h2-8,19H,9H2,1H3,(H2,18,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306194 ((S)-2-(4-(1-methylpiperidine-3-carboxamido)phenyl)...) Show SMILES CN1CCC[C@@H](C1)C(=O)Nc1ccc(cc1)-n1cc2cccc(C(N)=O)c2n1 |r| Show InChI InChI=1S/C21H23N5O2/c1-25-11-3-5-15(12-25)21(28)23-16-7-9-17(10-8-16)26-13-14-4-2-6-18(20(22)27)19(14)24-26/h2,4,6-10,13,15H,3,5,11-12H2,1H3,(H2,22,27)(H,23,28)/t15-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50306199 (2-(4-(2-(piperidin-1-yl)acetamido)phenyl)-2H-indaz...) Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(NC(=O)CN2CCCCC2)cc1 Show InChI InChI=1S/C21H23N5O2/c22-21(28)18-6-4-5-15-13-26(24-20(15)18)17-9-7-16(8-10-17)23-19(27)14-25-11-2-1-3-12-25/h4-10,13H,1-3,11-12,14H2,(H2,22,28)(H,23,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay				Bioorg Med Chem Lett 20: 488-92 (2010) Article DOI: 10.1016/j.bmcl.2009.11.127 BindingDB Entry DOI: 10.7270/Q2W37WFZ
					More data for this Ligand-Target Pair

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