Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8546   

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 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM50160879 (CHEMBL3793392 | US9505736, (1S,2S,3S)-1-Fluoro-2-(...) Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(F)cn1)c1ccccc1 |r| Show InChI InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PDB US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257503 (US9505736, (1S,2S,3S)-1-Fluoro-N-hydroxy-2-(4-(5- ...) Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(F)C(=O)NO |r| Show InChI InChI=1S/C21H18FN3O2/c1-13-11-23-19(24-12-13)16-9-7-15(8-10-16)18-17(14-5-3-2-4-6-14)21(18,22)20(26)25-27/h2-12,17-18,27H,1H3,(H,25,26)/t17-,18-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257508 (US9505736, (1S,2S,3S)-2-(4-(2-Cyclopropyloxazol- 5...) Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1cnc(o1)C1CC1)c1ccccc1 |r| Show InChI InChI=1S/C22H19FN2O3/c23-22(21(26)25-27)18(14-4-2-1-3-5-14)19(22)15-8-6-13(7-9-15)17-12-24-20(28-17)16-10-11-16/h1-9,12,16,18-19,27H,10-11H2,(H,25,26)/t18-,19-,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM50161831 (CHEMBL3793932 | US9505736, (1S,2S,3S)-1-Fluoro-N-h...) Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1nccc(n1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C21H15F4N3O2/c22-20(19(29)28-30)16(12-4-2-1-3-5-12)17(20)13-6-8-14(9-7-13)18-26-11-10-15(27-18)21(23,24)25/h1-11,16-17,30H,(H,28,29)/t16-,17-,20+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM50160874 (CHEMBL3794485 | US9505736, (1S,2S,3S)-2-(4-(5- (Di...) Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1ncc(OC(F)F)cn1)c1ccccc1 |r| Show InChI InChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257501 (US9505736, (1S,2S,3S)-2-(4-Bromophenyl)-1- fluoro-...) Show SMILES ONC(=O)[C@]1(F)[C@@H]([C@H]1c1ccc(Br)cc1)c1ccccc1 |r| Show InChI InChI=1S/C16H13BrFNO2/c17-12-8-6-11(7-9-12)14-13(10-4-2-1-3-5-10)16(14,18)15(20)19-21/h1-9,13-14,21H,(H,19,20)/t13-,14-,16+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257509 (US9505736, (1S,2R,3S)-1-Fluoro-2-(2-(4- fluorophen...) Show SMILES ONC(=O)[C@@]1(F)[C@@H]([C@H]1c1ccccc1)c1cnc(s1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H14F2N2O2S/c20-13-8-6-12(7-9-13)17-22-10-14(26-17)16-15(11-4-2-1-3-5-11)19(16,21)18(24)23-25/h1-10,15-16,25H,(H,23,24)/t15-,16-,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM50155803 (CHEMBL3793455 | US9505736, (1S,2S,3S)-1-Chloro-N-h...) Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@@H]1[C@@H](c2ccccc2)[C@@]1(Cl)C(=O)NO |r| Show InChI InChI=1S/C21H18ClN3O2/c1-13-11-23-19(24-12-13)16-9-7-15(8-10-16)18-17(14-5-3-2-4-6-14)21(18,22)20(26)25-27/h2-12,17-18,27H,1H3,(H,25,26)/t17-,18-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	110	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257511 (US9505736, (1R,2R,3R)-1-Fluoro-2-(4-(5- fluoropyri...) Show SMILES ONC(=O)[C@@]1(F)[C@H]([C@@H]1c1ccc(cc1)-c1ncc(F)cn1)c1ccccc1 |r| Show InChI InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	410	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257505 (US9505736, (1R,2R,3R)-1-Fluoro-N-hydroxy-2-(4-(5- ...) Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@H]1[C@H](c2ccccc2)[C@]1(F)C(=O)NO |r| Show InChI InChI=1S/C21H18FN3O2/c1-13-11-23-19(24-12-13)16-9-7-15(8-10-16)18-17(14-5-3-2-4-6-14)21(18,22)20(26)25-27/h2-12,17-18,27H,1H3,(H,25,26)/t17-,18-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.43E+3	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257504 (US9505736, (1R,2R,3R)-1-Chloro-N-hydroxy-2-(4-(5- ...) Show SMILES Cc1cnc(nc1)-c1ccc(cc1)[C@H]1[C@H](c2ccccc2)[C@]1(Cl)C(=O)NO |r| Show InChI InChI=1S/C21H18ClN3O2/c1-13-11-23-19(24-12-13)16-9-7-15(8-10-16)18-17(14-5-3-2-4-6-14)21(18,22)20(26)25-27/h2-12,17-18,27H,1H3,(H,25,26)/t17-,18-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257507 (US9505736, (1R,2S,3S)-2-(4-(2-Cyclopropyloxazol- 5...) Show SMILES ONC(=O)[C@@]1(F)[C@@H]([C@H]1c1ccc(cc1)-c1cnc(o1)C1CC1)c1ccccc1 |r| Show InChI InChI=1S/C22H19FN2O3/c23-22(21(26)25-27)18(14-4-2-1-3-5-14)19(22)15-8-6-13(7-9-15)17-12-24-20(28-17)16-10-11-16/h1-9,12,16,18-19,27H,10-11H2,(H,25,26)/t18-,19-,22-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.65E+3	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257502 (US9505736, (1R,2S,3S)-2-(8-Chloro-2,3- dihydrobenz...) Show SMILES ONC(=O)[C@@]1(F)[C@@H]([C@H]1c1cc(Cl)c2OCCOc2c1)c1ccccc1 |r| Show InChI InChI=1S/C18H15ClFNO4/c19-12-8-11(9-13-16(12)25-7-6-24-13)15-14(10-4-2-1-3-5-10)18(15,20)17(22)21-23/h1-5,8-9,14-15,23H,6-7H2,(H,21,22)/t14-,15-,18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.47E+3	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257510 (US9505736, (1R,2R,3R)-1-Fluoro-N-hydroxy-2-phenyl-...) Show SMILES ONC(=O)[C@@]1(F)[C@H]([C@@H]1c1ccc(cc1)-c1nccc(n1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C21H15F4N3O2/c22-20(19(29)28-30)16(12-4-2-1-3-5-12)17(20)13-6-8-14(9-7-13)18-26-11-10-15(27-18)21(23,24)25/h1-11,16-17,30H,(H,28,29)/t16-,17-,20+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.87E+3	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257506 (US9505736, (1R,2R,3R)-2-(4-(5- (Difluoromethoxy)py...) Show SMILES ONC(=O)[C@@]1(F)[C@H]([C@@H]1c1ccc(cc1)-c1ncc(OC(F)F)cn1)c1ccccc1 |r| Show InChI InChI=1S/C21H16F3N3O3/c22-20(23)30-15-10-25-18(26-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)21(17,24)19(28)27-29/h1-11,16-17,20,29H,(H,27,28)/t16-,17-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair
Histone deacetylase 4 [648-729,745-1057] (Homo sapiens (Human))	BDBM257512 (US9505736, (1R,2S,3S)-2-(2-Cyclopropylpyridin-4- y...) Show SMILES ONC(=O)[C@@]1(F)[C@@H]([C@H]1c1ccnc(c1)C1CC1)c1ccccc1 |r| Show InChI InChI=1S/C18H17FN2O2/c19-18(17(22)21-23)15(12-4-2-1-3-5-12)16(18)13-8-9-20-14(10-13)11-6-7-11/h1-5,8-11,15-16,23H,6-7H2,(H,21,22)/t15-,16-,18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
CHDI Foundation, Inc. US Patent					Assay Description The potency of Class IIa Histone Deacetylase (HDAC) inhibitors is quantified by measuring the Histone Deacetylase 4 (HDAC4) catalytic domain enzymati...				US Patent US9505736 (2016) BindingDB Entry DOI: 10.7270/Q2T152KR
					More data for this Ligand-Target Pair