Compile Data Set for Download or QSAR

Found 170 hits with Last Name = 'vanella' 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
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206591 (CHEMBL375499 | methyl (1R,2S/1S,2R)-2-[(4-benzylpi...) Show SMILES COC(=O)C1(CC1CN1CCC(Cc2ccccc2)CC1)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C24H28N2O4/c1-30-23(27)24(20-7-9-22(10-8-20)26(28)29)16-21(24)17-25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,19,21H,11-17H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206586 (CHEMBL225516 | methyl (1R,2S/1S,2R)-2-[(4-benzylpi...) Show SMILES COC(=O)C1(CC1CN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C24H28ClNO2/c1-28-23(27)24(20-7-9-22(25)10-8-20)16-21(24)17-26-13-11-19(12-14-26)15-18-5-3-2-4-6-18/h2-10,19,21H,11-17H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206593 (CHEMBL374686 | methyl (1R,2S/1S,2R)-2-[(4-benzylpi...) Show SMILES COC(=O)C1(CC1CN1CCC(Cc2ccccc2)CC1)c1ccc(C)cc1 Show InChI InChI=1S/C25H31NO2/c1-19-8-10-22(11-9-19)25(24(27)28-2)17-23(25)18-26-14-12-21(13-15-26)16-20-6-4-3-5-7-20/h3-11,21,23H,12-18H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206579 (CHEMBL426724 | methyl (1R,2S/1S,2R)-2-[(4-benzylpi...) Show SMILES COC(=O)C1(CC1CN1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1 Show InChI InChI=1S/C25H31NO3/c1-28-23-10-8-21(9-11-23)25(24(27)29-2)17-22(25)18-26-14-12-20(13-15-26)16-19-6-4-3-5-7-19/h3-11,20,22H,12-18H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206589 (CHEMBL222445 | methyl (1R,2S/1S,2R)-1-(4-chlorophe...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H26ClNO3/c1-28-21(26)23(18-7-9-20(24)10-8-18)15-19(23)16-25-13-11-22(27,12-14-25)17-5-3-2-4-6-17/h2-10,19,27H,11-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206585 (CHEMBL222235 | methyl (1R,2S/1S,2R)-2-[(4-hydroxy-...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C23H26N2O5/c1-30-21(26)23(18-7-9-20(10-8-18)25(28)29)15-19(23)16-24-13-11-22(27,12-14-24)17-5-3-2-4-6-17/h2-10,19,27H,11-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206580 (CHEMBL222236 | methyl (1R,2S/1S,2R)-2-[(4-benzylpi...) Show SMILES COC(=O)C1(CC1CN1CCC(Cc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C24H29NO2/c1-27-23(26)24(21-10-6-3-7-11-21)17-22(24)18-25-14-12-20(13-15-25)16-19-8-4-2-5-9-19/h2-11,20,22H,12-18H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206590 (CHEMBL385795 | methyl (1R,2S/1S,2R)-2-[(4-hydroxy-...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(OC)cc1 Show InChI InChI=1S/C24H29NO4/c1-28-21-10-8-19(9-11-21)24(22(26)29-2)16-20(24)17-25-14-12-23(27,13-15-25)18-6-4-3-5-7-18/h3-11,20,27H,12-17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50035131 ((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...) Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206597 (CHEMBL221348 | methyl (1R,2S/1S,2R)-2-[(4-Hydroxy-...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H27NO3/c1-27-21(25)23(19-10-6-3-7-11-19)16-20(23)17-24-14-12-22(26,13-15-24)18-8-4-2-5-9-18/h2-11,20,26H,12-17H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM81982 (CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...) Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11| Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50017376 ((+/-)1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylm...) Show SMILES CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human ERG assessed as inhibition constant				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00633 BindingDB Entry DOI: 10.7270/Q23F4TJN
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206577 (10-methoxyibogamine | CHEMBL222287 | IBOGAINE) Show SMILES CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2ccc(OC)cc12 |r,TLB:22:12:7:5.4.9,14:13:7:5.4.9,THB:10:8:5.6:2.3,1:2:5.6:8.9,13:6:2.3:8.9| Show InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206596 (CHEMBL221347 | methyl (1R,2S/1S,2R)-1-(4-chlorophe...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ncccn1)c1ccc(Cl)cc1 Show InChI InChI=1S/C20H23ClN4O2/c1-27-18(26)20(15-3-5-17(21)6-4-15)13-16(20)14-24-9-11-25(12-10-24)19-22-7-2-8-23-19/h2-8,16H,9-14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206582 (CHEMBL222394 | methyl (1R,2S/1S,2R)-1-(4-methylphe...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ncccn1)c1ccc(C)cc1 Show InChI InChI=1S/C21H26N4O2/c1-16-4-6-17(7-5-16)21(19(26)27-2)14-18(21)15-24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,18H,10-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	353	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206595 (CHEMBL386002 | methyl (1R,2S/1S,2R)-1-(4-methylphe...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ccccn1)c1ccc(C)cc1 Show InChI InChI=1S/C22H27N3O2/c1-17-6-8-18(9-7-17)22(21(26)27-2)15-19(22)16-24-11-13-25(14-12-24)20-5-3-4-10-23-20/h3-10,19H,11-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	497	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206598 (CHEMBL225653 | methyl (1R,2S/1S,2R)-(4-nitrophenyl...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ncccn1)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C20H23N5O4/c1-29-18(26)20(15-3-5-17(6-4-15)25(27)28)13-16(20)14-23-9-11-24(12-10-23)19-21-7-2-8-22-19/h2-8,16H,9-14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	619	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206594 (CHEMBL222307 | methyl (1R,2S/1S,2R)-1-(4-chlorophe...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ccccn1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H24ClN3O2/c1-27-20(26)21(16-5-7-18(22)8-6-16)14-17(21)15-24-10-12-25(13-11-24)19-4-2-3-9-23-19/h2-9,17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	707	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206576 (CHEMBL222444 | methyl (1R,2S/1S,2R)-1-(4-nitrophen...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ccccn1)c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C21H24N4O4/c1-29-20(26)21(16-5-7-18(8-6-16)25(27)28)14-17(21)15-23-10-12-24(13-11-23)19-4-2-3-9-22-19/h2-9,17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	769	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206592 (CHEMBL386931 | methyl (1R,2S/1S,2R)-1-(4-methoxyph...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ccccn1)c1ccc(OC)cc1 Show InChI InChI=1S/C22H27N3O3/c1-27-19-8-6-17(7-9-19)22(21(26)28-2)15-18(22)16-24-11-13-25(14-12-24)20-5-3-4-10-23-20/h3-10,18H,11-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from rat striatum dopamine D2 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206587 (CHEMBL222736 | methyl (1R,2S/1S,2R)-1-phenyl-2-[(4...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ccccn1)c1ccccc1 Show InChI InChI=1S/C21H25N3O2/c1-26-20(25)21(17-7-3-2-4-8-17)15-18(21)16-23-11-13-24(14-12-23)19-9-5-6-10-22-19/h2-10,18H,11-16H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Histamine H1 receptor (RAT)	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]pyrilamine from rat cortex histamine H1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206584 (CHEMBL434385 | methyl (1R,2S/1S,2R)-1-(4-methoxyph...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ncccn1)c1ccc(OC)cc1 Show InChI InChI=1S/C21H26N4O3/c1-27-18-6-4-16(5-7-18)21(19(26)28-2)14-17(21)15-24-10-12-25(13-11-24)20-22-8-3-9-23-20/h3-9,17H,10-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206583 (CHEMBL373686 | methyl (1R,2S/1S,2R)-1-phenyl-2-[(4...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ncccn1)c1ccccc1 Show InChI InChI=1S/C20H24N4O2/c1-26-18(25)20(16-6-3-2-4-7-16)14-17(20)15-23-10-12-24(13-11-23)19-21-8-5-9-22-19/h2-9,17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.15E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from rat cortex 5HT2A receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]mesulergine from guinea pig cortex 5HT2C receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-7OH-DPAT from rat olfactory tubercle dopamine D3 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]GR13808 from guinea pig cortex 5HT4 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from rat cortex SERT				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (RAT)	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]LY278584 from rat cortex 5HT3 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (RAT)	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]SCH23390 from rat striatum dopamine D1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]WIN 35,428 from rat striatum DAT				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206588 (CHEMBL374814 | methyl (1R,2S/1S,2R)-1-(4-aminophen...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ncccn1)c1ccc(N)cc1 Show InChI InChI=1S/C20H25N5O2/c1-27-18(26)20(15-3-5-17(21)6-4-15)13-16(20)14-24-9-11-25(12-10-24)19-22-7-2-8-23-19/h2-8,16H,9-14,21H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (RAT)	BDBM50206578 (CHEMBL222301 | cis-((+/-)-Methyl(1R,2S/1S,2R)-2-[(...) Show SMILES COC(=O)C1(CC1CN1CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 Show InChI InChI=1S/C24H29NO3/c1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3	PDB Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H]-5HT from rat cloned 5HT6 receptor expressed in HEK293 cells				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50206581 (CHEMBL221370 | methyl (1R,2S/1S,2R)-1-(4-aminophen...) Show SMILES COC(=O)C1(CC1CN1CCN(CC1)c1ccccn1)c1ccc(N)cc1 Show InChI InChI=1S/C21H26N4O2/c1-27-20(26)21(16-5-7-18(22)8-6-16)14-17(21)15-24-10-12-25(13-11-24)19-4-2-3-9-23-19/h2-9,17H,10-15,22H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Catania Curated by ChEMBL					Assay Description Displacement of [3H](+)pentazocine from guinea pig brain sigma 1 receptor				J Med Chem 50: 951-61 (2007) Article DOI: 10.1021/jm0611197 BindingDB Entry DOI: 10.7270/Q2GH9HN8
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308587 (8-[(5-Chloro-2-piperazin-1-ylisonicotinoyl)amino]-...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCNCC3)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C28H25ClFN7O2/c29-23-15-33-24(36-11-9-32-10-12-36)14-22(23)28(39)34-18-5-1-16-2-8-20-25(27(31)38)35-37(26(20)21(16)13-18)19-6-3-17(30)4-7-19/h1,3-7,13-15,32H,2,8-12H2,(H2,31,38)(H,34,39)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2D6 (unknown origin) using quinidine as substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00633 BindingDB Entry DOI: 10.7270/Q23F4TJN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308599 (8-({5-Chloro-2-[[2-(dimethylamino)ethyl]-(methyl)a...) Show SMILES CN(C)CCN(C)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C29H29ClFN7O2/c1-36(2)12-13-37(3)25-15-23(24(30)16-33-25)29(40)34-19-8-4-17-5-11-21-26(28(32)39)35-38(27(21)22(17)14-19)20-9-6-18(31)7-10-20/h4,6-10,14-16H,5,11-13H2,1-3H3,(H2,32,39)(H,34,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308585 (8-{[5-Chloro-2-(4-methylpiperazin-1-yl)isonicotino...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C29H27ClFN7O2/c1-36-10-12-37(13-11-36)25-15-23(24(30)16-33-25)29(40)34-19-6-2-17-3-9-21-26(28(32)39)35-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16H,3,9-13H2,1H3,(H2,32,39)(H,34,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308598 (8-{[5-Chloro-2-(1,4-diazepan-1-yl)isonicotinoyl]am...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCCNCC3)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C29H27ClFN7O2/c30-24-16-34-25(37-12-1-10-33-11-13-37)15-23(24)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)14-19)20-7-4-18(31)5-8-20/h2,4-8,14-16,33H,1,3,9-13H2,(H2,32,39)(H,35,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308597 (8-{[5-Chloro-2-(4-methyl-1,4-diazepan-1-yl)isonico...) Show SMILES CN1CCCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H29ClFN7O2/c1-37-11-2-12-38(14-13-37)26-16-24(25(31)17-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)15-20)21-8-5-19(32)6-9-21/h3,5-9,15-17H,2,4,10-14H2,1H3,(H2,33,40)(H,35,41)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308584 (1-(1,3-Benzodioxol-5-yl)-8-{[5-chloro-2-(4-methylp...) Show SMILES CN1CCN(CC1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc3OCOc3c2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H28ClN7O4/c1-36-8-10-37(11-9-36)26-14-22(23(31)15-33-26)30(40)34-18-4-2-17-3-6-20-27(29(32)39)35-38(28(20)21(17)12-18)19-5-7-24-25(13-19)42-16-41-24/h2,4-5,7,12-15H,3,6,8-11,16H2,1H3,(H2,32,39)(H,34,40)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308569 (1-(benzo[d][1,3]dioxol-5-yl)-8-(2-chloronicotinami...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc-21)-c1ccc2OCOc2c1 Show InChI InChI=1S/C25H18ClN5O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,27,32)(H,29,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308586 (1-(1,3-Benzodioxol-5-yl)-8-[(5-chloro-2-piperazin-...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cc(ncc3Cl)N3CCNCC3)cc-21)-c1ccc2OCOc2c1 Show InChI InChI=1S/C29H26ClN7O4/c30-22-14-33-25(36-9-7-32-8-10-36)13-21(22)29(39)34-17-3-1-16-2-5-19-26(28(31)38)35-37(27(19)20(16)11-17)18-4-6-23-24(12-18)41-15-40-23/h1,3-4,6,11-14,32H,2,5,7-10,15H2,(H2,31,38)(H,34,39)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308595 (8-({5-Chloro-2-[(3S)-3,4-dimethylpiperazin-1-yl]is...) Show SMILES C[C@H]1CN(CCN1C)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 |r| Show InChI InChI=1S/C30H29ClFN7O2/c1-17-16-38(12-11-37(17)2)26-14-24(25(31)15-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)13-20)21-8-5-19(32)6-9-21/h3,5-9,13-15,17H,4,10-12,16H2,1-2H3,(H2,33,40)(H,35,41)/t17-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM8610 (1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...) Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin) using ketoconazole as substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00633 BindingDB Entry DOI: 10.7270/Q23F4TJN
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308592 (8-({5-Chloro-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl...) Show SMILES CC1CN(CC(C)N1)c1cc(C(=O)Nc2ccc3CCc4c(nn(c4-c3c2)-c2ccc(F)cc2)C(N)=O)c(Cl)cn1 Show InChI InChI=1S/C30H29ClFN7O2/c1-16-14-38(15-17(2)35-16)26-12-24(25(31)13-34-26)30(41)36-20-7-3-18-4-10-22-27(29(33)40)37-39(28(22)23(18)11-20)21-8-5-19(32)6-9-21/h3,5-9,11-13,16-17,35H,4,10,14-15H2,1-2H3,(H2,33,40)(H,36,41)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM50308574 (8-(2-chloronicotinamido)-1-(4-fluorophenyl)-4,5-di...) Show SMILES NC(=O)c1nn(c-2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc-21)-c1ccc(F)cc1 Show InChI InChI=1S/C24H17ClFN5O2/c25-22-18(2-1-11-28-22)24(33)29-15-7-3-13-4-10-17-20(23(27)32)30-31(21(17)19(13)12-15)16-8-5-14(26)6-9-16/h1-3,5-9,11-12H,4,10H2,(H2,27,32)(H,29,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant IKK2-mediated transfer of [gamma33P]ATP to biotinylated IkappaBalpha after 30 mins by scintillation counting				Bioorg Med Chem 18: 403-14 (2010) Article DOI: 10.1016/j.bmc.2009.10.040 BindingDB Entry DOI: 10.7270/Q2M61KCM
					More data for this Ligand-Target Pair

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