Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'bodelle' and Initial = 'pm'   

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
N-lysine methyltransferase KMT5A (Homo sapiens (Human))	BDBM50201571 (CHEMBL3934996) Show SMILES CCCCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C49H90N20O10/c1-7-8-14-32(42(74)69-38(28(4)5)45(77)68-36(23-27(2)3)43(75)66-35(46(78)79)18-13-22-60-49(55)56)63-40(72)33(16-11-20-58-47(51)52)65-44(76)37(24-30-25-57-26-61-30)67-41(73)34(17-12-21-59-48(53)54)64-39(71)31(62-29(6)70)15-9-10-19-50/h25-28,31-38H,7-24,50H2,1-6H3,(H,57,61)(H,62,70)(H,63,72)(H,64,71)(H,65,76)(H,66,75)(H,67,73)(H,68,77)(H,69,74)(H,78,79)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t31-,32?,33-,34-,35-,36-,37-,38-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Competitive inhibition of human SETD8 (186 to 352 residues) using biotin-labeled H4K20 (1 to 24 residues) as substrate after 1 hr in presence of 3H-S...				ACS Med Chem Lett 7: 1102-1106 (2016) Article DOI: 10.1021/acsmedchemlett.6b00303 BindingDB Entry DOI: 10.7270/Q2319XVP
					More data for this Ligand-Target Pair
N-lysine methyltransferase KMT5A (Homo sapiens (Human))	BDBM50051116 (CHEMBL3318284) Show SMILES [H][C@]12[C@@H](C)[C@H](O)C[C@@H](O)[C@@]1(C)C=C(C)[C@H]([C@@H]2\C=C(/C)C(O)=O)C(C)=CC[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C |r,t:12| Show InChI InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Competitive inhibition of SETD8 (unknown origin) using biotin-labeled H4 (1 to 24 residues) as substrate after 1 hr in presence of varying levels of ...				ACS Med Chem Lett 7: 1102-1106 (2016) Article DOI: 10.1021/acsmedchemlett.6b00303 BindingDB Entry DOI: 10.7270/Q2319XVP
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of H3(1-10)K4me3 peptide binding to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
N-lysine methyltransferase KMT5A (Homo sapiens (Human))	BDBM50201571 (CHEMBL3934996) Show SMILES CCCCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C49H90N20O10/c1-7-8-14-32(42(74)69-38(28(4)5)45(77)68-36(23-27(2)3)43(75)66-35(46(78)79)18-13-22-60-49(55)56)63-40(72)33(16-11-20-58-47(51)52)65-44(76)37(24-30-25-57-26-61-30)67-41(73)34(17-12-21-59-48(53)54)64-39(71)31(62-29(6)70)15-9-10-19-50/h25-28,31-38H,7-24,50H2,1-6H3,(H,57,61)(H,62,70)(H,63,72)(H,64,71)(H,65,76)(H,66,75)(H,67,73)(H,68,77)(H,69,74)(H,78,79)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t31-,32?,33-,34-,35-,36-,37-,38-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of human SETD8 (186 to 352 residues) using biotin-labeled H4K20 (1 to 24 residues) as substrate after 1 hr in presence of 3H-SAM by scinti...				ACS Med Chem Lett 7: 1102-1106 (2016) Article DOI: 10.1021/acsmedchemlett.6b00303 BindingDB Entry DOI: 10.7270/Q2319XVP
					More data for this Ligand-Target Pair
N-lysine methyltransferase KMT5A (Homo sapiens (Human))	BDBM50051116 (CHEMBL3318284) Show SMILES [H][C@]12[C@@H](C)[C@H](O)C[C@@H](O)[C@@]1(C)C=C(C)[C@H]([C@@H]2\C=C(/C)C(O)=O)C(C)=CC[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C |r,t:12| Show InChI InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of SETD8 (unknown origin) using biotin-labeled H4 (1 to 24 residues) as substrate after 1 hr in presence of [3H]SAM by scintillation proxi...				ACS Med Chem Lett 7: 1102-1106 (2016) Article DOI: 10.1021/acsmedchemlett.6b00303 BindingDB Entry DOI: 10.7270/Q2319XVP
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457516 (CHEMBL4214213) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O |r| Show InChI InChI=1S/C58H106N24O14/c1-31(2)25-39(51(91)75-38(19-14-23-71-58(66)67)49(89)78-41(28-44(84)85)53(93)80-42(55(95)96)27-43(61)83)79-54(94)45(32(3)4)81-50(90)35(16-9-11-24-82(5,6)7)74-47(87)37(18-13-22-70-57(64)65)76-52(92)40(26-33-29-68-30-72-33)77-48(88)36(17-12-21-69-56(62)63)73-46(86)34(60)15-8-10-20-59/h29-32,34-42,45H,8-28,59-60H2,1-7H3,(H25-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,83,84,85,86,87,88,89,90,91,92,93,94,95,96)/p+1/t34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457517 (CHEMBL4208145) Show SMILES CN(C)CC1C2CCC(C2)(C1O)c1ccccc1 Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	8.00E+4	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His-tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.05E+5	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of NanoLuc-KDM4A-TUDOR domain (unknown origin) binding to Histone H3.3-HaloTag expressed in 293T cells incubated for 18 hrs by Nano-BRET b...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	8.17E+4	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4B (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.27E+5	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to 6His-tagged and human KDM4B tandem TUDOR domain (916 to 1030 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457515 (CHEMBL4208006) Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C49H93N19O15/c1-25(51)38(73)60-32(17-13-22-58-49(55)56)43(78)67-37(28(4)71)46(81)64-30(15-9-11-23-68(5,6)7)40(75)63-33(18-19-35(52)72)44(79)66-36(27(3)70)45(80)59-26(2)39(74)61-31(16-12-21-57-48(53)54)41(76)62-29(14-8-10-20-50)42(77)65-34(24-69)47(82)83/h25-34,36-37,69-71H,8-24,50-51H2,1-7H3,(H19-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83)/p+1/t25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	5.51E+4	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.55E+4	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4C (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.29E+5	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to 6His-tagged and human KDM4C tandem TUDOR domain (874 to 990 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457513 (CHEMBL4212908) Show SMILES CN(C)C[C@H]1C2CCC(C2)([C@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.27E+4	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed i...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50457514 (CHEMBL4204908) Show SMILES CN(C)C[C@@H]1C2CCC(C2)([C@@H]1O)c1ccccc1 |r| Show InChI InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14-,15-,16?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.22E+6	n/a	n/a	n/a	n/a
AbbVie Inc. Curated by ChEMBL					Assay Description Inhibition of NanoLuc-KDM4A-TUDOR domain (unknown origin) binding to Histone H3.3-HaloTag expressed in 293T cells incubated for 18 hrs by Nano-BRET b...				Bioorg Med Chem Lett 28: 1708-1713 (2018) Article DOI: 10.1016/j.bmcl.2018.04.050 BindingDB Entry DOI: 10.7270/Q2WM1H1X
					More data for this Ligand-Target Pair