Compile Data Set for Download or QSAR

Found 350 hits with Last Name = 'lei' and Initial = 'x'   

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
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50515971 (CHEMBL4441774) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C(/F)CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-13(6-12(22)4-5-31)7-15(27)23-8-16-24-14(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h6,9,11,13,17,31H,4-5,7-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-6-/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.410	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubate...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50515971 (CHEMBL4441774) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C(/F)CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-13(6-12(22)4-5-31)7-15(27)23-8-16-24-14(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h6,9,11,13,17,31H,4-5,7-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-6-/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
85/88 kDa calcium-independent phospholipase A2 (Homo sapiens (Human))	BDBM50526358 (CHEMBL4476476) Show SMILES CCC[C@H]1OC(=O)[C@@H]1CCCCc1ccccc1 |r| Show InChI InChI=1S/C16H22O2/c1-2-8-15-14(16(17)18-15)12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10,14-15H,2,6-8,11-12H2,1H3/t14-,15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
National and Kapodistrian University of Athens Curated by ChEMBL					Assay Description Inhibition of human recombinant G6A iPLA2 using arachidonyl-1-14C PAPC and PAPC incubated for 30 mins by HPLC-MS analysis based radioactivity-based g...				J Med Chem 62: 2916-2927 (2019) Article DOI: 10.1021/acs.jmedchem.8b01216 BindingDB Entry DOI: 10.7270/Q2N301DB
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50098414 (CHEMBL3593247) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50515971 (CHEMBL4441774) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C(/F)CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-13(6-12(22)4-5-31)7-15(27)23-8-16-24-14(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h6,9,11,13,17,31H,4-5,7-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-6-/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50515968 (CHEMBL4446027) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](NC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50515971 (CHEMBL4441774) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C(/F)CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-13(6-12(22)4-5-31)7-15(27)23-8-16-24-14(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h6,9,11,13,17,31H,4-5,7-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-6-/t13-,17+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50098414 (CHEMBL3593247) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubate...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50515974 (CHEMBL4529140) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-14(12(22)5-4-6-31)7-15(27)23-8-16-24-13(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h5,9,11,14,17,31H,4,6-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-5-/t14-,17-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572022 (US11447490, Compound 13) Show SMILES Cc1cccc(\C=C/c2ccn3ncc(C(N)=O)c3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594175 (US11584745, Compound 17) Show SMILES Cc1cccc(n1)-c1ccsc1-c1ccc2ncc(C(N)=O)n2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50515969 (CHEMBL4516759) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C(F)(F)[C@H](NC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27F2N5O3S3/c1-11(2)15-16(29)26-13(6-4-5-7-32)21(22,23)19(31)24-8-14-25-12(9-33-14)17-28-20(3,10-34-17)18(30)27-15/h4,6,9,11,13,15,32H,5,7-8,10H2,1-3H3,(H,24,31)(H,26,29)(H,27,30)/b6-4+/t13-,15+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572027 (US11447490, Compound 17a) Show SMILES Cc1cccc(\C=C(\C(=O)OC(C)(C)C)c2ccc3ncc(C(N)=O)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594172 (US11584745, Compound 8) Show SMILES Cc1cccc(n1)-c1nccn1-c1ccc2ncc(C(N)=O)n2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50515968 (CHEMBL4446027) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](NC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572034 (US11447490, Compound 22) Show SMILES COC(=O)C(=C\c1cccc(C)n1)\c1ccc2ncc(C(N)=O)n2c1 |$;;;;;;;;;;;;;;;;;;;;;N;;;$| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50515969 (CHEMBL4516759) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C(F)(F)[C@H](NC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27F2N5O3S3/c1-11(2)15-16(29)26-13(6-4-5-7-32)21(22,23)19(31)24-8-14-25-12(9-33-14)17-28-20(3,10-34-17)18(30)27-15/h4,6,9,11,13,15,32H,5,7-8,10H2,1-3H3,(H,24,31)(H,26,29)(H,27,30)/b6-4+/t13-,15+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572010 (BDBM572019 | US11447490, Compound 1) Show SMILES Cc1cccc(\C=C/c2ccc3ncc(C(N)=O)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50515972 (CHEMBL4467713) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\C(F)(F)CS)n2 |r,c:11| Show InChI InChI=1S/C21H26F2N4O4S3/c1-11(2)16-18(29)31-12(4-5-21(22,23)9-32)6-14(28)24-7-15-25-13(8-33-15)17-27-20(3,10-34-17)19(30)26-16/h4-5,8,11-12,16,32H,6-7,9-10H2,1-3H3,(H,24,28)(H,26,30)/b5-4+/t12-,16+,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50515974 (CHEMBL4529140) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-14(12(22)5-4-6-31)7-15(27)23-8-16-24-13(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h5,9,11,14,17,31H,4,6-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-5-/t14-,17-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubate...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572021 (US11447490, Compound 12) Show SMILES Cc1ccc(F)c(\C=C/c2ccc3ncc(C(N)=O)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50515968 (CHEMBL4446027) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](NC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572012 (US11447490, Compound 3) Show SMILES CNC(=O)c1cnc2ccc(\C=C/c3cccc(C)n3)cn12 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50515969 (CHEMBL4516759) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C(F)(F)[C@H](NC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27F2N5O3S3/c1-11(2)15-16(29)26-13(6-4-5-7-32)21(22,23)19(31)24-8-14-25-12(9-33-14)17-28-20(3,10-34-17)18(30)27-15/h4,6,9,11,13,15,32H,5,7-8,10H2,1-3H3,(H,24,31)(H,26,29)(H,27,30)/b6-4+/t13-,15+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594176 (US11584745, Compound 18) Show SMILES Cc1cc(c(s1)-c1ccc2ncc(C(N)=O)n2c1)-c1cccc(C)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50098414 (CHEMBL3593247) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572020 (US11447490, Compound 11) Show SMILES NC(=O)c1cnc2ccc(\C=C/c3cccc(n3)C(F)(F)F)cn12 |$;;;;;;;;;;;;;;;;;;C;;;;;$| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD 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
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50515972 (CHEMBL4467713) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\C(F)(F)CS)n2 |r,c:11| Show InChI InChI=1S/C21H26F2N4O4S3/c1-11(2)16-18(29)31-12(4-5-21(22,23)9-32)6-14(28)24-7-15-25-13(8-33-15)17-27-20(3,10-34-17)19(30)26-16/h4-5,8,11-12,16,32H,6-7,9-10H2,1-3H3,(H,24,28)(H,26,30)/b5-4+/t12-,16+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594148 (US11584745, Compound 1) Show SMILES Cc1cccc(n1)-c1cccn1-c1ccc2ncc(C(N)=O)n2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1 (Homo sapiens (Human))	BDBM50229025 (CHEMBL4092421) Show SMILES CCC(C)(C)C(=O)N(O)Cc1ccccc1 Show InChI InChI=1S/C13H19NO2/c1-4-13(2,3)12(15)14(16)10-11-8-6-5-7-9-11/h5-9,16H,4,10H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Biological Sciences Curated by ChEMBL					Assay Description Inhibition of RIP1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by MBP/ATP mixture addition measured after 90 mins by AD...				J Med Chem 60: 972-986 (2017) Article DOI: 10.1021/acs.jmedchem.6b01196 BindingDB Entry DOI: 10.7270/Q2QC05QD
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594180 (US11584745, Compound 25) Show SMILES Cc1cccc(n1)-c1cc2ccccc2n1-c1ccc2ncc(C(N)=O)n2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50098414 (CHEMBL3593247) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572010 (BDBM572019 | US11447490, Compound 1) Show SMILES Cc1cccc(\C=C/c2ccc3ncc(C(N)=O)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572018 (US11447490, Compound 9) Show SMILES COc1cccc(\C=C/c2ccc3ncc(C(N)=O)n3c2)n1 |$;O;;;;;;;;;;;;;;;;;;;;$| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572013 (US11447490, Compound 4) Show SMILES Cc1cccc(\C=C/c2ccc3ncc(C(=O)NC4CC4)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50515972 (CHEMBL4467713) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C\C(F)(F)CS)n2 |r,c:11| Show InChI InChI=1S/C21H26F2N4O4S3/c1-11(2)16-18(29)31-12(4-5-21(22,23)9-32)6-14(28)24-7-15-25-13(8-33-15)17-27-20(3,10-34-17)19(30)26-16/h4-5,8,11-12,16,32H,6-7,9-10H2,1-3H3,(H,24,28)(H,26,30)/b5-4+/t12-,16+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594169 (US11584745, Compound 4) Show SMILES Cc1cccc(n1)-n1cccc1-c1ccc2ncc(C(N)=O)n2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as subs...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50515971 (CHEMBL4441774) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)\C=C(/F)CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-13(6-12(22)4-5-31)7-15(27)23-8-16-24-14(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h6,9,11,13,17,31H,4-5,7-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-6-/t13-,17+,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572016 (US11447490, Compound 7) Show SMILES Cc1cccc(\C=C/c2ccc3ncc(-c4nnn[nH]4)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50515974 (CHEMBL4529140) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-14(12(22)5-4-6-31)7-15(27)23-8-16-24-13(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h5,9,11,14,17,31H,4,6-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-5-/t14-,17-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 m...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM594179 (US11584745, Compound 23) Show SMILES Cc1csc(n1)-c1ncccc1-c1ccc2ncc(C(N)=O)n2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1xkinase buffer preparation: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT. Compound preparation: The final detection concentration of the c...				Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RKG
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572015 (US11447490, Compound 6) Show SMILES Cc1cccc(\C=C/c2ccc3ncc(C#N)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM15581 (CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...) Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis				Bioorg Med Chem 27: 2027-2040 (2019) Article DOI: 10.1016/j.bmc.2019.03.060 BindingDB Entry DOI: 10.7270/Q2BG2SD6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50515968 (CHEMBL4446027) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](NC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubate...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572024 (US11447490, Compound 15) Show SMILES Cc1csc(\C=C/c2ccc3ncc(C(N)=O)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572026 (US11447490, Compound 17 | US11447490, Compound 20) Show SMILES Cc1cccc(\C=C(\C(O)=O)c2ccc3ncc(C(N)=O)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM572014 (US11447490, Compound 5) Show SMILES Cc1cccc(\C=C/c2ccc3ncc(C(=O)NOC4CCCCO4)n3c2)n1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description 1. Preparation of a 1× kinase buffer: 40 mM Tris (pH 7.5), 20 mM MgCl2, 0.10% BSA, 1 mM DTT.2. Compound preparation: The final detection concentratio...				Citation and Details BindingDB Entry DOI: 10.7270/Q2H70K15
					More data for this Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (Homo sapiens (Human))	BDBM50515974 (CHEMBL4529140) Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(CNC(=O)C[C@H](OC1=O)C(\F)=C\CCS)n2 |r,c:11| Show InChI InChI=1S/C21H27FN4O4S3/c1-11(2)17-19(28)30-14(12(22)5-4-6-31)7-15(27)23-8-16-24-13(9-32-16)18-26-21(3,10-33-18)20(29)25-17/h5,9,11,14,17,31H,4,6-8,10H2,1-3H3,(H,23,27)(H,25,29)/b12-5-/t14-,17-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111672 BindingDB Entry DOI: 10.7270/Q2KK9G56
					More data for this Ligand-Target Pair

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