Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'cao' and Initial = 'w'   

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
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10882 (6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...) Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10882 (6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...) Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM10875 (5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide...) Show SMILES NS(=O)(=O)c1nnc(s1)-c1ccccc1Cl Show InChI InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10875 (5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide...) Show SMILES NS(=O)(=O)c1nnc(s1)-c1ccccc1Cl Show InChI InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10875 (5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide...) Show SMILES NS(=O)(=O)c1nnc(s1)-c1ccccc1Cl Show InChI InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50108567 (5-Phenylmethanesulfonylamino-[1,3,4]thiadiazole-2-...) Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)Cc2ccccc2)s1 Show InChI InChI=1S/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50108567 (5-Phenylmethanesulfonylamino-[1,3,4]thiadiazole-2-...) Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)Cc2ccccc2)s1 Show InChI InChI=1S/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM92939 (Methazolamide, MZM) Show SMILES CC1N=C(S\C1=N\C(C)=O)S(N)(=O)=O |c:2| Show InChI InChI=1S/C6H9N3O3S2/c1-3-5(9-4(2)10)13-6(8-3)14(7,11)12/h3H,1-2H3,(H2,7,11,12)/b9-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50108567 (5-Phenylmethanesulfonylamino-[1,3,4]thiadiazole-2-...) Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)Cc2ccccc2)s1 Show InChI InChI=1S/C9H10N4O4S3/c10-20(16,17)9-12-11-8(18-9)13-19(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H2,10,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	10.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM92939 (Methazolamide, MZM) Show SMILES CC1N=C(S\C1=N\C(C)=O)S(N)(=O)=O |c:2| Show InChI InChI=1S/C6H9N3O3S2/c1-3-5(9-4(2)10)13-6(8-3)14(7,11)12/h3H,1-2H3,(H2,7,11,12)/b9-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM92939 (Methazolamide, MZM) Show SMILES CC1N=C(S\C1=N\C(C)=O)S(N)(=O)=O |c:2| Show InChI InChI=1S/C6H9N3O3S2/c1-3-5(9-4(2)10)13-6(8-3)14(7,11)12/h3H,1-2H3,(H2,7,11,12)/b9-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida					Assay Description Inhibition assay using carbonic anhydrases.				Biochemistry 48: 1322-31 (2009) Article DOI: 10.1021/bi802035f BindingDB Entry DOI: 10.7270/Q2HX1B94
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395792 (US10308654, Example 20) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNC(C)(C)C3)nc2n1N1CCCCC1 Show InChI InChI=1S/C25H35N9O/c1-25(2)17-32(13-10-28-25)19-8-9-21(26-16-19)29-24-27-15-18-14-20(23(35)31(3)4)34(22(18)30-24)33-11-6-5-7-12-33/h8-9,14-16,28H,5-7,10-13,17H2,1-4H3,(H,26,27,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395791 (US10308654, Example 19) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(CC3)C(=O)OC(C)(C)C)nc2n1N1CCCC1 Show InChI InChI=1S/C27H37N9O3/c1-27(2,3)39-26(38)34-14-12-33(13-15-34)20-8-9-22(28-18-20)30-25-29-17-19-16-21(24(37)32(4)5)36(23(19)31-25)35-10-6-7-11-35/h8-9,16-18H,6-7,10-15H2,1-5H3,(H,28,29,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395795 (US10308654, Example 23) Show SMILES O=C(N1CCCC1)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C25H33N9O/c35-24(32-10-4-5-11-32)21-16-19-17-28-25(30-23(19)34(21)33-12-2-1-3-13-33)29-22-7-6-20(18-27-22)31-14-8-26-9-15-31/h6-7,16-18,26H,1-5,8-15H2,(H,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395790 (US10308654, Example 18) Show SMILES CNC(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C22H29N9O/c1-23-21(32)18-13-16-14-26-22(28-20(16)31(18)30-9-3-2-4-10-30)27-19-6-5-17(15-25-19)29-11-7-24-8-12-29/h5-6,13-15,24H,2-4,7-12H2,1H3,(H,23,32)(H,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395796 (US10308654, Example 24) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCC1 Show InChI InChI=1S/C22H29N9O/c1-28(2)21(32)18-13-16-14-25-22(27-20(16)31(18)30-9-3-4-10-30)26-19-6-5-17(15-24-19)29-11-7-23-8-12-29/h5-6,13-15,23H,3-4,7-12H2,1-2H3,(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395789 (US10308654, Example 17) Show SMILES O=C(N1CCC1)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C24H31N9O/c34-23(31-9-4-10-31)20-15-18-16-27-24(29-22(18)33(20)32-11-2-1-3-12-32)28-21-6-5-19(17-26-21)30-13-7-25-8-14-30/h5-6,15-17,25H,1-4,7-14H2,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395797 (US10308654, Example 25) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCOCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C23H30N8O2/c1-28(2)22(32)19-14-17-15-25-23(27-21(17)31(19)30-8-4-3-5-9-30)26-20-7-6-18(16-24-20)29-10-12-33-13-11-29/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395788 (US10308654, Example 16) Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C(=O)N4CCC4)n(N4CCCCC4)c3n2)nc1 Show InChI InChI=1S/C25H33N9O/c1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33/h6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395799 (US10308654, Example 27) Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(N4CCCCC4)c3n2)nc1 |r| Show InChI InChI=1S/C25H35N9O/c1-17-15-32(16-18(2)28-17)20-8-9-22(26-14-20)29-25-27-13-19-12-21(24(35)31(3)4)34(23(19)30-25)33-10-6-5-7-11-33/h8-9,12-14,17-18,28H,5-7,10-11,15-16H2,1-4H3,(H,26,27,29,30)/t17-,18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395787 (US10308654, Example 15) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCCC1 Show InChI InChI=1S/C24H33N9O/c1-30(2)23(34)20-15-18-16-27-24(29-22(18)33(20)32-11-5-3-4-6-12-32)28-21-8-7-19(17-26-21)31-13-9-25-10-14-31/h7-8,15-17,25H,3-6,9-14H2,1-2H3,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395801 (US10308654, Example 29) Show SMILES CCN(CC)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C25H35N9O/c1-3-31(4-2)24(35)21-16-19-17-28-25(30-23(19)34(21)33-12-6-5-7-13-33)29-22-9-8-20(18-27-22)32-14-10-26-11-15-32/h8-9,16-18,26H,3-7,10-15H2,1-2H3,(H,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395786 (US10308654, Example 14) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(C)CC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C24H33N9O/c1-29(2)23(34)20-15-18-16-26-24(28-22(18)33(20)32-9-5-4-6-10-32)27-21-8-7-19(17-25-21)31-13-11-30(3)12-14-31/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395798 (US10308654, Example 26) Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(N4CCCCC4)c3n2)nc1 Show InChI InChI=1S/C25H35N9O/c1-4-31-12-14-32(15-13-31)20-8-9-22(26-18-20)28-25-27-17-19-16-21(24(35)30(2)3)34(23(19)29-25)33-10-6-5-7-11-33/h8-9,16-18H,4-7,10-15H2,1-3H3,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395785 (US10308654, Example 13) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C23H31N9O/c1-29(2)22(33)19-14-17-15-26-23(28-21(17)32(19)31-10-4-3-5-11-31)27-20-7-6-18(16-25-20)30-12-8-24-9-13-30/h6-7,14-16,24H,3-5,8-13H2,1-2H3,(H,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395793 (US10308654, Example 21) Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C(=O)N4CCCC4)n(N4CCCCC4)c3n2)nc1 Show InChI InChI=1S/C26H35N9O/c1-31-13-15-32(16-14-31)21-7-8-23(27-19-21)29-26-28-18-20-17-22(25(36)33-9-5-6-10-33)35(24(20)30-26)34-11-3-2-4-12-34/h7-8,17-19H,2-6,9-16H2,1H3,(H,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395784 (US10308654, Example 12) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(CC3)C(=O)OC(C)(C)C)nc2n1N1CCCCC1 Show InChI InChI=1S/C28H39N9O3/c1-28(2,3)40-27(39)35-15-13-34(14-16-35)21-9-10-23(29-19-21)31-26-30-18-20-17-22(25(38)33(4)5)37(24(20)32-26)36-11-7-6-8-12-36/h9-10,17-19H,6-8,11-16H2,1-5H3,(H,29,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395800 (US10308654, Example 28) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCOCC1 Show InChI InChI=1S/C22H29N9O2/c1-28(2)21(32)18-13-16-14-25-22(27-20(16)31(18)30-9-11-33-12-10-30)26-19-4-3-17(15-24-19)29-7-5-23-6-8-29/h3-4,13-15,23H,5-12H2,1-2H3,(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 (Homo sapiens (Human)-Mus musculus (mouse))	BDBM395794 (US10308654, Example 22) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(C)CC3)nc2n1N1CCOCC1 Show InChI InChI=1S/C23H31N9O2/c1-28(2)22(33)19-14-17-15-25-23(27-21(17)32(19)31-10-12-34-13-11-31)26-20-5-4-18(16-24-20)30-8-6-29(3)7-9-30/h4-5,14-16H,6-13H2,1-3H3,(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Retinoic acid receptor RXR-alpha (Homo sapiens (Human))	BDBM50445062 (CHEMBL3098771) Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	284	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395795 (US10308654, Example 23) Show SMILES O=C(N1CCCC1)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C25H33N9O/c35-24(32-10-4-5-11-32)21-16-19-17-28-25(30-23(19)34(21)33-12-2-1-3-13-33)29-22-7-6-20(18-27-22)31-14-8-26-9-15-31/h6-7,16-18,26H,1-5,8-15H2,(H,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395789 (US10308654, Example 17) Show SMILES O=C(N1CCC1)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C24H31N9O/c34-23(31-9-4-10-31)20-15-18-16-27-24(29-22(18)33(20)32-11-2-1-3-12-32)28-21-6-5-19(17-26-21)30-13-7-25-8-14-30/h5-6,15-17,25H,1-4,7-14H2,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395796 (US10308654, Example 24) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCC1 Show InChI InChI=1S/C22H29N9O/c1-28(2)21(32)18-13-16-14-25-22(27-20(16)31(18)30-9-3-4-10-30)26-19-6-5-17(15-24-19)29-11-7-23-8-12-29/h5-6,13-15,23H,3-4,7-12H2,1-2H3,(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395788 (US10308654, Example 16) Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C(=O)N4CCC4)n(N4CCCCC4)c3n2)nc1 Show InChI InChI=1S/C25H33N9O/c1-30-12-14-31(15-13-30)20-6-7-22(26-18-20)28-25-27-17-19-16-21(24(35)32-8-5-9-32)34(23(19)29-25)33-10-3-2-4-11-33/h6-7,16-18H,2-5,8-15H2,1H3,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395797 (US10308654, Example 25) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCOCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C23H30N8O2/c1-28(2)22(32)19-14-17-15-25-23(27-21(17)31(19)30-8-4-3-5-9-30)26-20-7-6-18(16-24-20)29-10-12-33-13-11-29/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,24,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395798 (US10308654, Example 26) Show SMILES CCN1CCN(CC1)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(N4CCCCC4)c3n2)nc1 Show InChI InChI=1S/C25H35N9O/c1-4-31-12-14-32(15-13-31)20-8-9-22(26-18-20)28-25-27-17-19-16-21(24(35)30(2)3)34(23(19)29-25)33-10-6-5-7-11-33/h8-9,16-18H,4-7,10-15H2,1-3H3,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395787 (US10308654, Example 15) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCCC1 Show InChI InChI=1S/C24H33N9O/c1-30(2)23(34)20-15-18-16-27-24(29-22(18)33(20)32-11-5-3-4-6-12-32)28-21-8-7-19(17-26-21)31-13-9-25-10-14-31/h7-8,15-17,25H,3-6,9-14H2,1-2H3,(H,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395799 (US10308654, Example 27) Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(N4CCCCC4)c3n2)nc1 |r| Show InChI InChI=1S/C25H35N9O/c1-17-15-32(16-18(2)28-17)20-8-9-22(26-14-20)29-25-27-13-19-12-21(24(35)31(3)4)34(23(19)30-25)33-10-6-5-7-11-33/h8-9,12-14,17-18,28H,5-7,10-11,15-16H2,1-4H3,(H,26,27,29,30)/t17-,18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395786 (US10308654, Example 14) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCN(C)CC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C24H33N9O/c1-29(2)23(34)20-15-18-16-26-24(28-22(18)33(20)32-9-5-4-6-10-32)27-21-8-7-19(17-25-21)31-13-11-30(3)12-14-31/h7-8,15-17H,4-6,9-14H2,1-3H3,(H,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395801 (US10308654, Example 29) Show SMILES CCN(CC)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C25H35N9O/c1-3-31(4-2)24(35)21-16-19-17-28-25(30-23(19)34(21)33-12-6-5-7-13-33)29-22-9-8-20(18-27-22)32-14-10-26-11-15-32/h8-9,16-18,26H,3-7,10-15H2,1-2H3,(H,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395792 (US10308654, Example 20) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNC(C)(C)C3)nc2n1N1CCCCC1 Show InChI InChI=1S/C25H35N9O/c1-25(2)17-32(13-10-28-25)19-8-9-21(26-16-19)29-24-27-15-18-14-20(23(35)31(3)4)34(22(18)30-24)33-11-6-5-7-12-33/h8-9,14-16,28H,5-7,10-13,17H2,1-4H3,(H,26,27,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395790 (US10308654, Example 18) Show SMILES CNC(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C22H29N9O/c1-23-21(32)18-13-16-14-26-22(28-20(16)31(18)30-9-3-2-4-10-30)27-19-6-5-17(15-25-19)29-11-7-24-8-12-29/h5-6,13-15,24H,2-4,7-12H2,1H3,(H,23,32)(H,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395793 (US10308654, Example 21) Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3cc(C(=O)N4CCCC4)n(N4CCCCC4)c3n2)nc1 Show InChI InChI=1S/C26H35N9O/c1-31-13-15-32(16-14-31)21-7-8-23(27-19-21)29-26-28-18-20-17-22(25(36)33-9-5-6-10-33)35(24(20)30-26)34-11-3-2-4-12-34/h7-8,17-19H,2-6,9-16H2,1H3,(H,27,28,29,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1 (Homo sapiens (Human))	BDBM395785 (US10308654, Example 13) Show SMILES CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n1N1CCCCC1 Show InChI InChI=1S/C23H31N9O/c1-29(2)22(33)19-14-17-15-26-23(28-21(17)32(19)31-10-4-3-5-11-31)27-20-7-6-18(16-25-20)30-12-8-24-9-13-30/h6-7,14-16,24H,3-5,8-13H2,1-2H3,(H,25,26,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description The test compound was dissolved in dimethyl sulfoxide and the solution was diluted to each concentration gradient with a buffer (50 mM HEPES, 10 mM M...				J Med Chem 52: 1530-9 (2009) BindingDB Entry DOI: 10.7270/Q2H70J5J
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50525863 (CHEMBL1708524) Show SMILES CC(C)NC(=O)COc1coc(CN2CCN(CC2)c2ccccc2F)cc1=O Show InChI InChI=1S/C21H26FN3O4/c1-15(2)23-21(27)14-29-20-13-28-16(11-19(20)26)12-24-7-9-25(10-8-24)18-6-4-3-5-17(18)22/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,23,27)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.17E+4	n/a	n/a	n/a	n/a
Capital Medical University Curated by ChEMBL					Assay Description Inhibition of PDK1 (unknown origin) using PDCE1 as substrate incubated for 30 mins by kinase-Glo reagent based luminescence assay				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126665 BindingDB Entry DOI: 10.7270/Q2JD516Q
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Homo sapiens (Human))	BDBM227594 (PS10) Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1 Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	456	n/a	n/a	n/a	n/a
Capital Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His6-tagged SUMO-fused PDK2 expressed in Escherichia coli BL-21 cells preincubated for 15 mins followed by...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126665 BindingDB Entry DOI: 10.7270/Q2JD516Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Homo sapiens (Human))	BDBM50525863 (CHEMBL1708524) Show SMILES CC(C)NC(=O)COc1coc(CN2CCN(CC2)c2ccccc2F)cc1=O Show InChI InChI=1S/C21H26FN3O4/c1-15(2)23-21(27)14-29-20-13-28-16(11-19(20)26)12-24-7-9-25(10-8-24)18-6-4-3-5-17(18)22/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,23,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Capital Medical University Curated by ChEMBL					Assay Description Inhibition of PDK2 (unknown origin) using PDCE1 as substrate incubated for 30 mins by kinase-Glo reagent based luminescence assay				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126665 BindingDB Entry DOI: 10.7270/Q2JD516Q
					More data for this Ligand-Target Pair

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