Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50021042   

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
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220324 (1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-diflu...) Show SMILES CC(=O)N1N=C(C[C@@]1(C[C@H](F)CN)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16-,20-/m0/s1	PDB MMDB 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	0.820	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220326 ((S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C20H21F2N3O/c1-14(26)25-20(10-5-11-23,15-6-3-2-4-7-15)13-19(24-25)17-12-16(21)8-9-18(17)22/h2-4,6-9,12H,5,10-11,13,23H2,1H3/t20-/m0/s1	PDB MMDB 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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220332 (1-((S)-5-(3-(2-aza-bicyclo[2.2.1]heptan-2-yl)propy...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1)c1cc(F)ccc1F |c:4,TLB:10:11:17:14.15| Show InChI InChI=1S/C26H29F2N3O/c1-18(32)31-26(20-6-3-2-4-7-20,12-5-13-30-17-19-8-10-22(30)14-19)16-25(29-31)23-15-21(27)9-11-24(23)28/h2-4,6-7,9,11,15,19,22H,5,8,10,12-14,16-17H2,1H3/t19?,22?,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220331 (1-((S)-5-(3-((1R,4R)-5-oxa-2-aza-bicyclo[2.2.1]hep...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)30-25(18-6-3-2-4-7-18,10-5-11-29-15-21-13-20(29)16-32-21)14-24(28-30)22-12-19(26)8-9-23(22)27/h2-4,6-9,12,20-21H,5,10-11,13-16H2,1H3/t20-,21-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220320 (1-((S)-3-(2,5-difluorophenyl)-5-(3-((S)-3-fluoropy...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C24H26F3N3O/c1-17(31)30-24(18-6-3-2-4-7-18,11-5-12-29-13-10-20(26)16-29)15-23(28-30)21-14-19(25)8-9-22(21)27/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3/t20-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220321 ((S)-1-(3-(2,5-difluorophenyl)-5-phenyl-5-(3-(pyrro...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCCC1)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C24H27F2N3O/c1-18(30)29-24(19-8-3-2-4-9-19,12-7-15-28-13-5-6-14-28)17-23(27-29)21-16-20(25)10-11-22(21)26/h2-4,8-11,16H,5-7,12-15,17H2,1H3/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220330 ((S)-1-(3-(2,5-difluorophenyl)-5-(3-(dimethylamino)...) Show SMILES CN(C)CCC[C@]1(CC(=NN1C(C)=O)c1cc(F)ccc1F)c1ccccc1 |c:8| Show InChI InChI=1S/C22H25F2N3O/c1-16(28)27-22(12-7-13-26(2)3,17-8-5-4-6-9-17)15-21(25-27)19-14-18(23)10-11-20(19)24/h4-6,8-11,14H,7,12-13,15H2,1-3H3/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220322 ((S)-1-(3-(2,5-difluorophenyl)-5-(3-morpholinopropy...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCOCC1)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C24H27F2N3O2/c1-18(30)29-24(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)17-23(27-29)21-16-20(25)8-9-22(21)26/h2-4,6-9,16H,5,10-15,17H2,1H3/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220323 ((S)-1-(3-(2,5-difluorophenyl)-5-(3-(3-fluoroazetid...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC(F)C1)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C23H24F3N3O/c1-16(30)29-23(17-6-3-2-4-7-17,10-5-11-28-14-19(25)15-28)13-22(27-29)20-12-18(24)8-9-21(20)26/h2-4,6-9,12,19H,5,10-11,13-15H2,1H3/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM24089 ((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...) Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |r,c:6| Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair				3D Structure (docked)
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220329 ((S)-1-(3-(2,5-difluorophenyl)-5-(3-((2-methoxyethy...) Show SMILES COCCN(C)CCC[C@]1(CC(=NN1C(C)=O)c1cc(F)ccc1F)c1ccccc1 |c:11| Show InChI InChI=1S/C24H29F2N3O2/c1-18(30)29-24(19-8-5-4-6-9-19,12-7-13-28(2)14-15-31-3)17-23(27-29)21-16-20(25)10-11-22(21)26/h4-6,8-11,16H,7,12-15,17H2,1-3H3/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50209228 ((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...) Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |c:7| Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair				3D Structure (docked)
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220325 (1-[(S)-5-[3-(4-acetyl-piperazin-1-yl)-propyl]-3-(2...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCN(CC1)C(C)=O)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C26H30F2N4O2/c1-19(33)31-15-13-30(14-16-31)12-6-11-26(21-7-4-3-5-8-21)18-25(29-32(26)20(2)34)23-17-22(27)9-10-24(23)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3/t26-/m0/s1	PDB MMDB 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	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220327 ((S)-1-(3-(2,5-difluorophenyl)-5-(3-(3,3-difluoropy...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCC(F)(F)C1)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C24H25F4N3O/c1-17(32)31-23(18-6-3-2-4-7-18,10-5-12-30-13-11-24(27,28)16-30)15-22(29-31)20-14-19(25)8-9-21(20)26/h2-4,6-9,14H,5,10-13,15-16H2,1H3/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair
Kinesin-like protein KIF11 (Homo sapiens (Human))	BDBM50220328 ((S)-2-((R)-3-amino-4,4-difluorobutyl)-4-(2,5-diflu...) Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CC[C@@H](N)C(F)F)c1ccccc1)c1cc(F)ccc1F |r,c:7| Show InChI InChI=1S/C23H25F4N3O/c1-29(2)22(31)30-14-15(18-12-17(24)8-9-19(18)25)13-23(30,11-10-20(28)21(26)27)16-6-4-3-5-7-16/h3-9,12-13,20-21H,10-11,14,28H2,1-2H3/t20-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of KSP by ATPase assay				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair				3D Structure (docked)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50220325 (1-[(S)-5-[3-(4-acetyl-piperazin-1-yl)-propyl]-3-(2...) Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCN(CC1)C(C)=O)c1ccccc1)c1cc(F)ccc1F |c:4| Show InChI InChI=1S/C26H30F2N4O2/c1-19(33)31-15-13-30(14-16-31)12-6-11-26(21-7-4-3-5-8-21)18-25(29-32(26)20(2)34)23-17-22(27)9-10-24(23)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3/t26-/m0/s1	PDB MMDB 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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERG in HEK cells				Bioorg Med Chem Lett 17: 5390-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.046 BindingDB Entry DOI: 10.7270/Q2RX9BSM
					More data for this Ligand-Target Pair