Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 7925   

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
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.400	-53.6	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.5	-53.1	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223986 ((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r| Show InChI InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1	-51.4	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Polycomb protein EED (Homo sapiens (Human))	BDBM223985 (rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...) Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r| Show InChI InChI=1S/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	-47.9	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223984 (rac-(3R,4S)-1-(2-methoxybenzyl)-N,N-dimethyl-4-(1-...) Show SMILES COc1ccccc1CN1C[C@@H]([C@H](C1)c1cn(C)c2ccccc12)N(C)C |r| Show InChI InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.20E+3	-33.8	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Polycomb protein EED (Homo sapiens (Human))	BDBM223989 (A-395N (6)) Show SMILES CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O |r| Show InChI InChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.83E+3	-32.7	n/a	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.51	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds or nonbiotinylated H3(23-34) peptide were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	23
AbbVie Inc.					Assay Description IC50 values were determined for compounds A-395 and A-395N at 75 nM of EZH2 trimeric complex (EZH2-EED-SUZ12), 3 μM of human nucleosome and 1 &#...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223989 (A-395N (6)) Show SMILES CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O |r| Show InChI InChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.32E+3	n/a	n/a	n/a	n/a	7.5	25
AbbVie Inc.					Assay Description For the assay, compounds or nonbiotinylated H3(23-34) peptide were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223989 (A-395N (6)) Show SMILES CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O |r| Show InChI InChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	23
AbbVie Inc.					Assay Description IC50 values were determined for compounds A-395 and A-395N at 75 nM of EZH2 trimeric complex (EZH2-EED-SUZ12), 3 μM of human nucleosome and 1 &#...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair
Polycomb protein EED (Homo sapiens (Human))	BDBM223987 (A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26| Show InChI InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.5	n/a	n/a	n/a	7.4	20
AbbVie Inc.					Assay Description SPR studies were performed using a Biacore T200 (GE Health Sciences Inc.) at 20 °C. Approximately 8,400 response units (RU) of biotinylated EED was c...				Nat Chem Biol 13: 389-395 (2017) Article DOI: 10.1038/nchembio.2306 BindingDB Entry DOI: 10.7270/Q2NG4PGD
					More data for this Ligand-Target Pair