Compile Data Set for Download or QSAR

Found 1240 hits with Last Name = 'fiorentini' and Initial = 'f'   

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
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM158154 (US10081622, Compound 11 | US10370379, Entrectinib ...) Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1 Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of recombinant ALK (unknown origin)				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033839 (1-(2-Methoxy-phenyl)-4-[3-(5-methoxy-1,2,3,4-tetra...) Show SMILES COc1cccc2C(CCCN3CCN(CC3)c3ccccc3OC)CCCc12 Show InChI InChI=1S/C25H34N2O2/c1-28-24-14-6-10-21-20(8-5-11-22(21)24)9-7-15-26-16-18-27(19-17-26)23-12-3-4-13-25(23)29-2/h3-4,6,10,12-14,20H,5,7-9,11,15-19H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033843 (1-[3-(5-Methoxy-3,4-dihydro-2H-naphthalen-1-yliden...) Show SMILES COc1cccc2\C(CCCc12)=C\CCN1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C23H29N3O/c1-27-22-11-5-9-20-19(7-4-10-21(20)22)8-6-14-25-15-17-26(18-16-25)23-12-2-3-13-24-23/h2-3,5,8-9,11-13H,4,6-7,10,14-18H2,1H3/b19-8+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033857 (1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl...) Show SMILES COc1cccc2C(CCCN3CCN(CC3)c3ccccc3)CCCc12 Show InChI InChI=1S/C24H32N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h2-4,6,10-12,14,20H,5,7-9,13,15-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033851 (1-(2-Methoxy-phenyl)-4-[3-(1,2,3,4-tetrahydro-naph...) Show SMILES COc1ccccc1N1CCN(CCCC2CCCc3ccccc23)CC1 Show InChI InChI=1S/C24H32N2O/c1-27-24-14-5-4-13-23(24)26-18-16-25(17-19-26)15-7-11-21-10-6-9-20-8-2-3-12-22(20)21/h2-5,8,12-14,21H,6-7,9-11,15-19H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description Inhibition of binding of radioligand [3H]-spiroperidol to dopamine D2 receptor in rat striatal membranes				J Med Chem 37: 99-104 (1994) BindingDB Entry DOI: 10.7270/Q2NP23GP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50008735 ((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...) Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34 Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on dopamine receptor D2 using [3H]-spiroperidol as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033833 (1-{3-[5-Methoxy-3,4-dihydro-2H-naphthalen-(1E)-yli...) Show SMILES COc1cccc2\C(CCCc12)=C\CCN1CCN(CC1)c1ccccc1OC Show InChI InChI=1S/C25H32N2O2/c1-28-24-14-6-10-21-20(8-5-11-22(21)24)9-7-15-26-16-18-27(19-17-26)23-12-3-4-13-25(23)29-2/h3-4,6,9-10,12-14H,5,7-8,11,15-19H2,1-2H3/b20-9+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033852 (1-[3-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl...) Show SMILES COc1cccc2C(CCCN3CCN(CC3)c3ccccn3)CCCc12 Show InChI InChI=1S/C23H31N3O/c1-27-22-11-5-9-20-19(7-4-10-21(20)22)8-6-14-25-15-17-26(18-16-25)23-12-2-3-13-24-23/h2-3,5,9,11-13,19H,4,6-8,10,14-18H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM31541 (pyrazolo[4,3-h]quinazoline-3-carboxamide, 24) Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	7.4	23
Nerviano Medical Sciences Srl					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...				J Med Chem 52: 5152-63 (2009) Article DOI: 10.1021/jm9006559 BindingDB Entry DOI: 10.7270/Q2JH3JJP
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50307546 (CHEMBL598401 | Ethyl 4-[(3-Carbamoyl-1-methyl-4,5-...) Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O Show InChI InChI=1S/C25H34N8O4/c1-3-37-25(36)33-10-6-15(7-11-33)23(35)32-12-8-17(9-13-32)28-24-27-14-16-4-5-18-20(22(26)34)30-31(2)21(18)19(16)29-24/h14-15,17H,3-13H2,1-2H3,(H2,26,34)(H,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of CDK2/Cyclin A				J Med Chem 53: 2171-87 (2010) Article DOI: 10.1021/jm901710h BindingDB Entry DOI: 10.7270/Q2N879W9
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM158154 (US10081622, Compound 11 | US10370379, Entrectinib ...) Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1 Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of TRKA (unknown origin) in presence of gamma33-ATP				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50307543 (1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...) Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12 Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of CDK2/Cyclin A				J Med Chem 53: 2171-87 (2010) Article DOI: 10.1021/jm901710h BindingDB Entry DOI: 10.7270/Q2N879W9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033836 (1-(2-Methoxy-phenyl)-4-[2-(5-methoxy-1,2,3,4-tetra...) Show SMILES COc1cccc2C(CCCc12)SCCN1CCN(CC1)c1ccccc1OC Show InChI InChI=1S/C24H32N2O2S/c1-27-22-11-5-8-20-19(22)7-6-12-24(20)29-18-17-25-13-15-26(16-14-25)21-9-3-4-10-23(21)28-2/h3-5,8-11,24H,6-7,12-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.08	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM21393 (7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...) Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1 Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit binding of radioligand [3H]-8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex				J Med Chem 37: 99-104 (1994) BindingDB Entry DOI: 10.7270/Q2NP23GP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM21393 (7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...) Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1 Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033859 (1-(2-Methoxy-phenyl)-4-[3-(4,5,6,7-tetrahydro-benz...) Show SMILES COc1ccccc1N1CCN(CCCC2CCCc3ccsc23)CC1 Show InChI InChI=1S/C22H30N2OS/c1-25-21-10-3-2-9-20(21)24-15-13-23(14-16-24)12-5-8-18-6-4-7-19-11-17-26-22(18)19/h2-3,9-11,17-18H,4-8,12-16H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.13	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50043891 (1-[3-(8-Methoxy-3,4-dihydro-naphthalen-1-yl)-propy...) Show SMILES COc1cccc2CCC=C(CCCN3CCN(CC3)c3ccccn3)c12 |t:9| Show InChI InChI=1S/C23H29N3O/c1-27-21-11-5-9-19-7-4-8-20(23(19)21)10-6-14-25-15-17-26(18-16-25)22-12-2-3-13-24-22/h2-3,5,8-9,11-13H,4,6-7,10,14-18H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit binding of radioligand [3H]-8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex				J Med Chem 37: 99-104 (1994) BindingDB Entry DOI: 10.7270/Q2NP23GP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033853 (1-[3-(5-Methoxy-3,4-dihydro-naphthalen-1-yl)-propy...) Show SMILES COc1cccc2C(CCCN3CCN(CC3)c3ccccn3)=CCCc12 |c:24| Show InChI InChI=1S/C23H29N3O/c1-27-22-11-5-9-20-19(7-4-10-21(20)22)8-6-14-25-15-17-26(18-16-25)23-12-2-3-13-24-23/h2-3,5,7,9,11-13H,4,6,8,10,14-18H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033858 (1-(2-Methoxy-phenyl)-4-[3-(7-methoxy-1,2,3,4-tetra...) Show SMILES COc1ccc2CCCC(CCCN3CCN(CC3)c3ccccc3OC)c2c1 Show InChI InChI=1S/C25H34N2O2/c1-28-22-13-12-21-8-5-7-20(23(21)19-22)9-6-14-26-15-17-27(18-16-26)24-10-3-4-11-25(24)29-2/h3-4,10-13,19-20H,5-9,14-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033831 (1-[4-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-butyl...) Show SMILES COc1ccc2CCC=C(CCCCN3CCN(CC3)c3ccccc3OC)c2c1 |t:8| Show InChI InChI=1S/C26H34N2O2/c1-29-23-14-13-22-10-7-9-21(24(22)20-23)8-5-6-15-27-16-18-28(19-17-27)25-11-3-4-12-26(25)30-2/h3-4,9,11-14,20H,5-8,10,15-19H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.53	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033835 (1-(2-Methoxy-phenyl)-4-[4-(5-methoxy-1,2,3,4-tetra...) Show SMILES COc1cccc2C(CCCCN3CCN(CC3)c3ccccc3OC)CCCc12 Show InChI InChI=1S/C26H36N2O2/c1-29-25-15-8-11-22-21(10-7-12-23(22)25)9-5-6-16-27-17-19-28(20-18-27)24-13-3-4-14-26(24)30-2/h3-4,8,11,13-15,21H,5-7,9-10,12,16-20H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.73	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033844 (1-{3-[3,4-Dihydro-2H-naphthalen-(1E)-ylidene]-prop...) Show SMILES COc1ccccc1N1CCN(CC\C=C2/CCCc3ccccc23)CC1 Show InChI InChI=1S/C24H30N2O/c1-27-24-14-5-4-13-23(24)26-18-16-25(17-19-26)15-7-11-21-10-6-9-20-8-2-3-12-22(20)21/h2-5,8,11-14H,6-7,9-10,15-19H2,1H3/b21-11+	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.84	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50307507 (CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...) Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21 Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia 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
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of CDK2/Cyclin A				J Med Chem 53: 2171-87 (2010) Article DOI: 10.1021/jm901710h BindingDB Entry DOI: 10.7270/Q2N879W9
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM7111 ((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxo...) Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1CCNC1=O |r| Show InChI InChI=1S/C18H21N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)(H2,20,21,22,24)/t11-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 48: 2944-56 (2005) Article DOI: 10.1021/jm0408870 BindingDB Entry DOI: 10.7270/Q2WQ020R
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM7107 ((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-oxo...) Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1Cc2ccccc2C1=O |r| Show InChI InChI=1S/C23H22N4O2/c1-14(22(28)24-21-12-20(25-26-21)16-6-7-16)15-8-10-18(11-9-15)27-13-17-4-2-3-5-19(17)23(27)29/h2-5,8-12,14,16H,6-7,13H2,1H3,(H2,24,25,26,28)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Nerviano Medical Sciences					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 48: 2944-56 (2005) Article DOI: 10.1021/jm0408870 BindingDB Entry DOI: 10.7270/Q2WQ020R
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM31539 (pyrazolo[4,3-h]quinazoline-3-carboxamide, 22) Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1 Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.4	23
Nerviano Medical Sciences Srl					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...				J Med Chem 52: 5152-63 (2009) Article DOI: 10.1021/jm9006559 BindingDB Entry DOI: 10.7270/Q2JH3JJP
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM31532 (pyrazolo[4,3-h]quinazoline-3-carboxamide, 1) Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccccc4)nc3-c12 Show InChI InChI=1S/C17H16N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,18,24)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.4	23
Nerviano Medical Sciences Srl					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...				J Med Chem 52: 5152-63 (2009) Article DOI: 10.1021/jm9006559 BindingDB Entry DOI: 10.7270/Q2JH3JJP
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27371 (2-(2-aminopyrimidin-4-yl)-7,7-dimethyl-1H,4H,5H,6H...) Show SMILES CC1(C)CNC(=O)c2cc([nH]c12)-c1ccnc(N)n1 Show InChI InChI=1S/C13H15N5O/c1-13(2)6-16-11(19)7-5-9(17-10(7)13)8-3-4-15-12(14)18-8/h3-5,17H,6H2,1-2H3,(H,16,19)(H2,14,15,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.9	25
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase (Homo sapiens (Human))	BDBM50329419 (5-(2-amino-5-bromopyrimidin-4-yl)-2-p-tolyl-1H-pyr...) Show SMILES NC(=O)c1cc([nH]c1-c1ccccc1)-c1nc(N)ncc1Br Show InChI InChI=1S/C15H12BrN5O/c16-10-7-19-15(18)21-13(10)11-6-9(14(17)22)12(20-11)8-4-2-1-3-5-8/h1-7,20H,(H2,17,22)(H2,18,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of Cdc7				J Med Chem 53: 7296-315 (2010) Article DOI: 10.1021/jm100504d BindingDB Entry DOI: 10.7270/Q24T6JM3
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27362 (7-(2-fluoroethyl)-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-...) Show SMILES FCCC1CNC(=O)c2cc([nH]c12)-c1ccncc1 Show InChI InChI=1S/C14H14FN3O/c15-4-1-10-8-17-14(19)11-7-12(18-13(10)11)9-2-5-16-6-3-9/h2-3,5-7,10,18H,1,4,8H2,(H,17,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.9	25
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50343559 (1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-...) Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences srl Curated by ChEMBL					Assay Description Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting				Bioorg Med Chem Lett 21: 2969-74 (2011) Article DOI: 10.1016/j.bmcl.2011.03.054 BindingDB Entry DOI: 10.7270/Q27M088W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27359 (7-ethyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,...) Show SMILES CCC1CNC(=O)c2cc([nH]c12)-c1ccncc1 Show InChI InChI=1S/C14H15N3O/c1-2-9-8-16-14(18)11-7-12(17-13(9)11)10-3-5-15-6-4-10/h3-7,9,17H,2,8H2,1H3,(H,16,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	7.9	25
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50329915 (1-methyl-8-(5-(piperazin-1-yl)-2-(trifluoromethoxy...) Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4cc(ccc4OC(F)(F)F)N4CCNCC4)nc3-c12 Show InChI InChI=1S/C22H23F3N8O2/c1-32-19-14(18(31-32)20(26)34)4-2-12-11-28-21(30-17(12)19)29-15-10-13(33-8-6-27-7-9-33)3-5-16(15)35-22(23,24)25/h3,5,10-11,27H,2,4,6-9H2,1H3,(H2,26,34)(H,28,29,30)	PDB MMDB 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	2	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences srl Curated by ChEMBL					Assay Description Inhibition of PLK1				Bioorg Med Chem Lett 20: 6489-94 (2010) Article DOI: 10.1016/j.bmcl.2010.09.060 BindingDB Entry DOI: 10.7270/Q2VT1T39
					More data for this Ligand-Target Pair				3D Structure (docked)
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27380 ((7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1...) Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)[C@@H](CCF)CNC2=O |r| Show InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50307535 (8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...) Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia 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
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of CDK2/Cyclin A				J Med Chem 53: 2171-87 (2010) Article DOI: 10.1021/jm901710h BindingDB Entry DOI: 10.7270/Q2N879W9
					More data for this Ligand-Target Pair
Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50307522 (8-(Cyclopentylamino)-1-methyl-4,5-dihydro-1H-pyraz...) Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12 Show InChI InChI=1S/C16H20N6O/c1-22-14-11(13(21-22)15(17)23)7-6-9-8-18-16(20-12(9)14)19-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H2,17,23)(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of CDK2/Cyclin A				J Med Chem 53: 2171-87 (2010) Article DOI: 10.1021/jm901710h BindingDB Entry DOI: 10.7270/Q2N879W9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50033834 (1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propy...) Show SMILES COc1ccc2CCC=C(CCCN3CCN(CC3)c3ccccc3OC)c2c1 |t:8| Show InChI InChI=1S/C25H32N2O2/c1-28-22-13-12-21-8-5-7-20(23(21)19-22)9-6-14-26-15-17-27(18-16-26)24-10-3-4-11-25(24)29-2/h3-4,7,10-13,19H,5-6,8-9,14-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand.				J Med Chem 38: 942-9 (1995) BindingDB Entry DOI: 10.7270/Q2SQ8ZD0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50043882 (1-[3-(6-Methoxy-3,4-dihydro-naphthalen-1-yl)-propy...) Show SMILES COc1ccc2C(CCCN3CCN(CC3)c3ccccc3OC)=CCCc2c1 |c:25| Show InChI InChI=1S/C25H32N2O2/c1-28-22-12-13-23-20(7-5-8-21(23)19-22)9-6-14-26-15-17-27(18-16-26)24-10-3-4-11-25(24)29-2/h3-4,7,10-13,19H,5-6,8-9,14-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Università di Bari Curated by ChEMBL					Assay Description In vitro ability of the compound to inhibit binding of radioligand [3H]-8-OH-DPAT to 5-hydroxytryptamine 1A receptor in rat cerebral cortex				J Med Chem 37: 99-104 (1994) BindingDB Entry DOI: 10.7270/Q2NP23GP
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM158154 (US10081622, Compound 11 | US10370379, Entrectinib ...) Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1 Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of human TEL (336 residues) fused-TRKA (440 to 796 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair				3D Structure (crystal)
BDNF/NT-3 growth factors receptor (Homo sapiens (Human))	BDBM158154 (US10081622, Compound 11 | US10370379, Entrectinib ...) Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1 Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of human TEL (336 residues) fused-TRKB (455 to 822 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM7163 (3-Phenylacetamidoaminopyrazole deriv. 40 | CS10 | ...) Show SMILES O=C(Cc1ccc(cc1)-c1cccs1)Nc1cc(n[nH]1)C1CC1 Show InChI InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacia Italia					Assay Description The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...				J Med Chem 47: 3367-80 (2004) Article DOI: 10.1021/jm031145u BindingDB Entry DOI: 10.7270/Q2RX998G
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50329914 (1-methyl-8-(5-(4-methylpiperazin-1-yl)-2-(trifluor...) Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C23H25F3N8O2/c1-32-7-9-34(10-8-32)14-4-6-17(36-23(24,25)26)16(11-14)29-22-28-12-13-3-5-15-19(21(27)35)31-33(2)20(15)18(13)30-22/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,27,35)(H,28,29,30)	PDB MMDB 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	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences srl Curated by ChEMBL					Assay Description Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting				Bioorg Med Chem Lett 21: 2969-74 (2011) Article DOI: 10.1016/j.bmcl.2011.03.054 BindingDB Entry DOI: 10.7270/Q27M088W
					More data for this Ligand-Target Pair				3D Structure (docked)
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50329914 (1-methyl-8-(5-(4-methylpiperazin-1-yl)-2-(trifluor...) Show SMILES CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 Show InChI InChI=1S/C23H25F3N8O2/c1-32-7-9-34(10-8-32)14-4-6-17(36-23(24,25)26)16(11-14)29-22-28-12-13-3-5-15-19(21(27)35)31-33(2)20(15)18(13)30-22/h4,6,11-12H,3,5,7-10H2,1-2H3,(H2,27,35)(H,28,29,30)	PDB MMDB 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	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences srl Curated by ChEMBL					Assay Description Inhibition of PLK1				Bioorg Med Chem Lett 20: 6489-94 (2010) Article DOI: 10.1016/j.bmcl.2010.09.060 BindingDB Entry DOI: 10.7270/Q2VT1T39
					More data for this Ligand-Target Pair				3D Structure (docked)
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50170106 (CHEMBL3805643) Show SMILES Fc1cc(F)cc(Cc2ccc3[nH]nc(NC(=O)c4ccc(cc4NC4CCOCC4)N4CCNCC4)c3c2)c1 Show InChI InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27370 (2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,...) Show SMILES Nc1nccc(n1)-c1cc2c([nH]1)C(CCF)CNC2=O Show InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.9	25
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27363 (7,7-dimethyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrro...) Show SMILES CC1(C)CNC(=O)c2cc([nH]c12)-c1ccncc1 Show InChI InChI=1S/C14H15N3O/c1-14(2)8-16-13(18)10-7-11(17-12(10)14)9-3-5-15-6-4-9/h3-7,17H,8H2,1-2H3,(H,16,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.9	25
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Cell division cycle 7-related protein kinase [58-574]/Protein DBF4 homolog A (Homo sapiens (Human))	BDBM27361 (7-cyclobutyl-2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrro...) Show SMILES O=C1NCC(C2CCC2)c2[nH]c(cc12)-c1ccncc1 Show InChI InChI=1S/C16H17N3O/c20-16-12-8-14(11-4-6-17-7-5-11)19-15(12)13(9-18-16)10-2-1-3-10/h4-8,10,13,19H,1-3,9H2,(H,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.9	25
Nerviano Medical Sciences Srl					Assay Description The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...				J Med Chem 52: 293-307 (2009) Article DOI: 10.1021/jm800977q BindingDB Entry DOI: 10.7270/Q27W69JX
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50343568 (1-methyl-8-(5-(1-methyl-1,2,3,6-tetrahydropyridin-...) Show SMILES CN1CCC(=CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1 |c:4| Show InChI InChI=1S/C24H24F3N7O2/c1-33-9-7-13(8-10-33)14-4-6-18(36-24(25,26)27)17(11-14)30-23-29-12-15-3-5-16-20(22(28)35)32-34(2)21(16)19(15)31-23/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H2,28,35)(H,29,30,31)	PDB MMDB 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	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences srl Curated by ChEMBL					Assay Description Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting				Bioorg Med Chem Lett 21: 2969-74 (2011) Article DOI: 10.1016/j.bmcl.2011.03.054 BindingDB Entry DOI: 10.7270/Q27M088W
					More data for this Ligand-Target Pair
NT-3 growth factor receptor (Homo sapiens (Human))	BDBM158154 (US10081622, Compound 11 | US10370379, Entrectinib ...) Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1 Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl Curated by ChEMBL					Assay Description Inhibition of human TEL (336 residues) fused-TRKC (454 to 825 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...				J Med Chem 59: 3392-408 (2016) Article DOI: 10.1021/acs.jmedchem.6b00064 BindingDB Entry DOI: 10.7270/Q27M09TG
					More data for this Ligand-Target Pair

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