Found 221 hits of ic50 data for polymerid = 5257 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50075098
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | PDB MMDB
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| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235302
(CHEMBL4099771)Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)| Show InChI InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1 | PDB MMDB
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| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529550
(CHEMBL4446126)Show SMILES COc1nc(Nc2cc(ccc2N[C@@H](c2cccc3OC(F)(F)Oc23)c2ncccc2Cl)S(C)(=O)=O)nc(n1)N1CCNCC1 |r| Show InChI InChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1 | PDB MMDB
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| n/a | n/a | 0.110 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235301
(CHEMBL4081752)Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C32H36ClN9O2/c1-40(24-6-4-16-41(20-24)31-25-11-14-35-30(25)37-21-38-31)15-5-13-34-29(43)19-36-32(44)39-23-10-9-22-12-17-42(28(22)18-23)27-8-3-2-7-26(27)33/h2-3,7-12,14,17-18,21,24H,4-6,13,15-16,19-20H2,1H3,(H,34,43)(H,35,37,38)(H2,36,39,44)/t24-/m1/s1 | PDB MMDB
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| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.150 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529551
(CHEMBL4435508)Show SMILES COc1nc(N)nc(Nc2cc(ccc2N[C@@H](c2cccc3OC(F)(F)Oc23)c2ncccc2Cl)S(N)(=O)=O)n1 |r| Show InChI InChI=1S/C23H19ClF2N8O5S/c1-37-22-33-20(27)32-21(34-22)31-15-10-11(40(28,35)36)7-8-14(15)30-17(18-13(24)5-3-9-29-18)12-4-2-6-16-19(12)39-23(25,26)38-16/h2-10,17,30H,1H3,(H2,28,35,36)(H3,27,31,32,33,34)/t17-/m0/s1 | PDB MMDB
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| n/a | n/a | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529554
(CHEMBL4567485)Show SMILES COc1nc(Nc2cc(ccc2N[C@@H](c2cccc3OC(F)(F)Oc23)c2ncccc2Cl)S(C)(=O)=O)nc(OC)n1 |r| Show InChI InChI=1S/C25H21ClF2N6O6S/c1-37-23-32-22(33-24(34-23)38-2)31-17-12-13(41(3,35)36)9-10-16(17)30-19(20-15(26)7-5-11-29-20)14-6-4-8-18-21(14)40-25(27,28)39-18/h4-12,19,30H,1-3H3,(H,31,32,33,34)/t19-/m0/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50443016
(CHEMBL3087498)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12 |r| Show InChI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1 | PDB MMDB
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| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Baylor College of Medicine
Curated by ChEMBL
| Assay Description Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor |
J Med Chem 56: 8972-83 (2013)
Article DOI: 10.1021/jm4007752 BindingDB Entry DOI: 10.7270/Q2D50PDQ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50597863
(CHEMBL5188291)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(Br)c2c(N)ncnc12 |r| | PDB MMDB
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| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01208 BindingDB Entry DOI: 10.7270/Q25X2DZR |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50597867
(CHEMBL5176983)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1ccc2c(N)ncnc12 |r| | PDB MMDB
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| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01208 BindingDB Entry DOI: 10.7270/Q25X2DZR |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50597863
(CHEMBL5188291)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(Br)c2c(N)ncnc12 |r| | PDB MMDB
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| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01208 BindingDB Entry DOI: 10.7270/Q25X2DZR |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396023
(CHEMBL2169919)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1 | PDB MMDB
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Similars
| PDB Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description Inhibition of recombinant human DOT1L (1 to 416) using [3H]-SAM, SAM and nucleosome as substrate assessed as incorporation of radioactivity into nucl... |
J Med Chem 58: 1596-629 (2015)
Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536826
(CHEMBL4590355)Show SMILES CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5n(C)cnc5c4)c3c2)n1 |(29.26,-10.25,;27.93,-11.02,;27.94,-12.56,;29.28,-13.33,;29.28,-14.87,;27.95,-15.64,;26.62,-14.88,;25.29,-15.64,;23.96,-14.88,;23.95,-13.33,;22.62,-12.56,;21.29,-13.34,;19.82,-12.85,;18.9,-14.1,;17.36,-14.08,;19.8,-15.36,;19.31,-16.81,;20.33,-17.95,;19.85,-19.4,;18.34,-19.72,;17.32,-18.56,;17.81,-17.11,;16.79,-15.96,;15.29,-16.26,;14.81,-17.71,;13.31,-18.01,;12.29,-16.86,;10.74,-16.84,;9.83,-18.07,;10.28,-15.37,;11.54,-14.47,;12.78,-15.39,;14.28,-15.1,;21.28,-14.89,;22.62,-15.65,;26.61,-13.34,)| Show InChI InChI=1S/C27H24N8O/c1-17-12-18-8-9-19(32-27-29-11-10-25(28-2)33-27)13-23(18)35(17)22-6-4-5-7-24(22)36-20-14-21-26(30-15-20)34(3)16-31-21/h4-16H,1-3H3,(H2,28,29,32,33) | PDB MMDB
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| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01208 BindingDB Entry DOI: 10.7270/Q25X2DZR |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396023
(CHEMBL2169919)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1 | PDB MMDB
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| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibition of human recombinant DOT1L using [3H]-SAM as substrate after 30 mins |
Eur J Med Chem 56: 179-194 (2012)
Article DOI: 10.1016/j.ejmech.2012.08.010 BindingDB Entry DOI: 10.7270/Q2TQ62NX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396023
(CHEMBL2169919)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1 | PDB MMDB
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Similars
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| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
EntreMed Inc.
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant DOT1L (1 to 416 amino acid residues) using [3H]-SAM assessed as inhibition of nucleosome methylation incu... |
Bioorg Med Chem 21: 1787-94 (2013)
Article DOI: 10.1016/j.bmc.2013.01.049 BindingDB Entry DOI: 10.7270/Q24F1S41 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536826
(CHEMBL4590355)Show SMILES CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5n(C)cnc5c4)c3c2)n1 |(29.26,-10.25,;27.93,-11.02,;27.94,-12.56,;29.28,-13.33,;29.28,-14.87,;27.95,-15.64,;26.62,-14.88,;25.29,-15.64,;23.96,-14.88,;23.95,-13.33,;22.62,-12.56,;21.29,-13.34,;19.82,-12.85,;18.9,-14.1,;17.36,-14.08,;19.8,-15.36,;19.31,-16.81,;20.33,-17.95,;19.85,-19.4,;18.34,-19.72,;17.32,-18.56,;17.81,-17.11,;16.79,-15.96,;15.29,-16.26,;14.81,-17.71,;13.31,-18.01,;12.29,-16.86,;10.74,-16.84,;9.83,-18.07,;10.28,-15.37,;11.54,-14.47,;12.78,-15.39,;14.28,-15.1,;21.28,-14.89,;22.62,-15.65,;26.61,-13.34,)| Show InChI InChI=1S/C27H24N8O/c1-17-12-18-8-9-19(32-27-29-11-10-25(28-2)33-27)13-23(18)35(17)22-6-4-5-7-24(22)36-20-14-21-26(30-15-20)34(3)16-31-21/h4-16H,1-3H3,(H2,28,29,32,33) | PDB MMDB
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| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 7: 735-40 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00167 BindingDB Entry DOI: 10.7270/Q2V69P3G |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM297391
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3...)Show SMILES CC(C)N(CC1OC([C@@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3cc(c(Cl)cc3[nH]2)C(F)(F)F)C1 |r,wD:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;5.2,.24,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,-2.84,;5.2,-4.38,;6.53,-2.07,;6.53,-3.61,;-6.11,-3.73,)| | PDB MMDB
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| PC cid PC sid UniChem
| US Patent
| n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
Epizyme, Inc.
US Patent
| Assay Description Unless otherwise indicated, assays of DOT1L enzymatic activity were performed under balanced conditions (all substrates present at concentrations equ... |
US Patent US10112968 (2018)
BindingDB Entry DOI: 10.7270/Q20R9RFJ |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529544
(CHEMBL4557484)Show SMILES COc1nc(Nc2cc(ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)S(C)(=O)=O)nc(OC)n1 |r| Show InChI InChI=1S/C24H21ClF2N6O4S/c1-36-23-31-22(32-24(33-23)37-2)30-18-12-13(38(3,34)35)9-10-17(18)29-20(21-16(26)8-5-11-28-21)14-6-4-7-15(25)19(14)27/h4-12,20,29H,1-3H3,(H,30,31,32,33)/t20-/m0/s1 | PDB MMDB
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| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.590 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM297390
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1s,3...)Show SMILES CC(C)N(CC1OC([C@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wU:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,.24,;6.53,1.01,;5.97,-1.1,;4.43,1.57,;-6.11,-3.73,)| | PDB MMDB
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| n/a | n/a | 0.730 | n/a | n/a | n/a | n/a | n/a | n/a |
Epizyme, Inc.
US Patent
| Assay Description Unless otherwise indicated, assays of DOT1L enzymatic activity were performed under balanced conditions (all substrates present at concentrations equ... |
US Patent US10112968 (2018)
BindingDB Entry DOI: 10.7270/Q20R9RFJ |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50075098
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | PDB MMDB
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| n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Epizyme, Inc.
US Patent
| Assay Description Test compounds were serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inh... |
US Patent US10143704 (2018)
BindingDB Entry DOI: 10.7270/Q2FB551H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM297389
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3...)Show SMILES CC(C)N(CC1OC([C@@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wD:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,.24,;6.53,1.01,;5.97,-1.1,;4.43,1.57,;-6.11,-3.73,)| | PDB MMDB
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| n/a | n/a | 0.740 | n/a | n/a | n/a | n/a | n/a | n/a |
Epizyme, Inc.
US Patent
| Assay Description Unless otherwise indicated, assays of DOT1L enzymatic activity were performed under balanced conditions (all substrates present at concentrations equ... |
US Patent US10112968 (2018)
BindingDB Entry DOI: 10.7270/Q20R9RFJ |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396023
(CHEMBL2169919)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1 | PDB MMDB
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| n/a | n/a | 0.860 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate i... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2019.112023 BindingDB Entry DOI: 10.7270/Q2TB1BJ6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM121392
(US8722877, 17)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21?,22-,23-,26-/m1/s1 | PDB MMDB
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | 8.0 | 25 |
Epizyme, Inc.
US Patent
| Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition... |
US Patent US8722877 (2014)
BindingDB Entry DOI: 10.7270/Q2X63KKV |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536819
(CHEMBL4534250)Show SMILES CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(cnc4Cl)-c4c(C)ncn(C)c4=O)c3c2)n1 |(34.66,-43.04,;33.33,-43.82,;33.34,-45.35,;34.68,-46.12,;34.68,-47.66,;33.35,-48.43,;32.02,-47.66,;30.69,-48.43,;29.36,-47.67,;29.35,-46.12,;28.02,-45.36,;26.69,-46.13,;25.23,-45.65,;24.32,-46.89,;22.78,-46.88,;25.22,-48.14,;24.74,-49.6,;23.23,-49.91,;22.75,-51.37,;23.77,-52.52,;25.29,-52.2,;25.76,-50.74,;27.27,-50.42,;21.24,-51.68,;20.76,-53.14,;21.78,-54.29,;19.25,-53.46,;18.22,-52.31,;18.71,-50.84,;17.68,-49.69,;20.22,-50.53,;20.7,-49.07,;26.69,-47.67,;28.02,-48.44,;32.01,-46.13,)| Show InChI InChI=1S/C24H19Cl2N7OS/c1-12-19(23(34)33(3)11-30-12)13-8-16(21(25)29-10-13)20-15-9-14(4-5-17(15)35-22(20)26)31-24-28-7-6-18(27-2)32-24/h4-11H,1-3H3,(H2,27,28,31,32) | PDB MMDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 7: 735-40 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00167 BindingDB Entry DOI: 10.7270/Q2V69P3G |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50604419
(CHEMBL5196874)Show SMILES CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,22.24,24.27,wD:10.11,8.8,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)| | PDB MMDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02228 BindingDB Entry DOI: 10.7270/Q2W95F8N |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529549
(CHEMBL4448208)Show SMILES CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2nccc(n2)C(N)=O)c1 |r| Show InChI InChI=1S/C24H20ClFN6O3S/c1-36(34,35)14-8-9-17(20(13-14)32-24-29-12-10-19(31-24)23(27)33)30-22(18-7-2-3-11-28-18)15-5-4-6-16(25)21(15)26/h2-13,22,30H,1H3,(H2,27,33)(H,29,31,32)/t22-/m0/s1 | PDB MMDB
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| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.05 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50075098
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | PDB MMDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as reduction of H3K79me2 level after 4 days by ELISA method |
J Med Chem 58: 1596-629 (2015)
Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235302
(CHEMBL4099771)Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)| Show InChI InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1 | PDB MMDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level after 72 hrs by ELISA |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50075098
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | PDB MMDB
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| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as cell growth inhibition after 14 days by Guava Viacount assay |
J Med Chem 58: 1596-629 (2015)
Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529549
(CHEMBL4448208)Show SMILES CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2nccc(n2)C(N)=O)c1 |r| Show InChI InChI=1S/C24H20ClFN6O3S/c1-36(34,35)14-8-9-17(20(13-14)32-24-29-12-10-19(31-24)23(27)33)30-22(18-7-2-3-11-28-18)15-5-4-6-16(25)21(15)26/h2-13,22,30H,1H3,(H2,27,33)(H,29,31,32)/t22-/m0/s1 | PDB MMDB
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| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for ... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235299
(CHEMBL4066397)Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r| Show InChI InChI=1S/C31H34ClN9O2/c32-25-6-1-2-7-26(25)41-16-11-21-8-9-22(17-27(21)41)39-31(43)36-18-28(42)34-13-4-12-33-23-5-3-15-40(19-23)30-24-10-14-35-29(24)37-20-38-30/h1-2,6-11,14,16-17,20,23,33H,3-5,12-13,15,18-19H2,(H,34,42)(H,35,37,38)(H2,36,39,43)/t23-/m1/s1 | PDB MMDB
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| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235300
(CHEMBL4087730)Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r| Show InChI InChI=1S/C32H36ClN9O2/c33-26-7-1-2-8-27(26)42-17-12-22-9-10-23(18-28(22)42)40-32(44)37-19-29(43)35-14-4-3-13-34-24-6-5-16-41(20-24)31-25-11-15-36-30(25)38-21-39-31/h1-2,7-12,15,17-18,21,24,34H,3-6,13-14,16,19-20H2,(H,35,43)(H,36,38,39)(H2,37,40,44)/t24-/m1/s1 | PDB MMDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235299
(CHEMBL4066397)Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r| Show InChI InChI=1S/C31H34ClN9O2/c32-25-6-1-2-7-26(25)41-16-11-21-8-9-22(17-27(21)41)39-31(43)36-18-28(42)34-13-4-12-33-23-5-3-15-40(19-23)30-24-10-14-35-29(24)37-20-38-30/h1-2,6-11,14,16-17,20,23,33H,3-5,12-13,15,18-19H2,(H,34,42)(H,35,37,38)(H2,36,39,43)/t23-/m1/s1 | PDB MMDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235300
(CHEMBL4087730)Show SMILES Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r| Show InChI InChI=1S/C32H36ClN9O2/c33-26-7-1-2-8-27(26)42-17-12-22-9-10-23(18-28(22)42)40-32(44)37-19-29(43)35-14-4-3-13-34-24-6-5-16-41(20-24)31-25-11-15-36-30(25)38-21-39-31/h1-2,7-12,15,17-18,21,24,34H,3-6,13-14,16,19-20H2,(H,35,43)(H,36,38,39)(H2,37,40,44)/t24-/m1/s1 | PDB MMDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM121391
(US8722877, 9)Show SMILES CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C26H37N7O4/c1-26(2,3)16-6-8-17(9-7-16)31-25(36)28-11-5-12-32(4)14-19-20(34)21(35)24(37-19)33-13-10-18-22(27)29-15-30-23(18)33/h6-10,13,15,19-21,24,34-35H,5,11-12,14H2,1-4H3,(H2,27,29,30)(H2,28,31,36)/t19?,20-,21-,24-/m1/s1 | PDB MMDB
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| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | 8.0 | 25 |
Epizyme, Inc.
US Patent
| Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition... |
US Patent US8722877 (2014)
BindingDB Entry DOI: 10.7270/Q2X63KKV |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50262961
(CHEMBL4075482)Show SMILES [H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C(C)C |r| Show InChI InChI=1S/C28H42N8O4/c1-16(2)35(13-7-12-30-27(39)34-19-10-8-18(9-11-19)28(4,5)6)17(3)23-21(37)22(38)26(40-23)36-15-33-20-24(29)31-14-32-25(20)36/h8-11,14-17,21-23,26,37-38H,7,12-13H2,1-6H3,(H2,29,31,32)(H2,30,34,39)/t17-,21-,22+,23+,26+/m0/s1 | PDB MMDB
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| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys... |
Bioorg Med Chem Lett 27: 4960-4963 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50075098
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | PDB MMDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level after 72 hrs by ELISA |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50075098
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 | PDB MMDB
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| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys... |
Bioorg Med Chem Lett 27: 4960-4963 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50443016
(CHEMBL3087498)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12 |r| Show InChI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1 | PDB MMDB
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| n/a | n/a | 8.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human MCF10A cells assessed as reduction of H3K79 level |
J Med Chem 58: 1596-629 (2015)
Article DOI: 10.1021/jm501234a BindingDB Entry DOI: 10.7270/Q28K7BS2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM121393
(US8722877, 18)Show SMILES CC(C)N(CCCNC(=O)Nc1nc2ccc(cc2[nH]1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C29H41N9O4/c1-16(2)37(14-21-22(39)23(40)26(42-21)38-12-9-18-24(30)32-15-33-25(18)38)11-6-10-31-28(41)36-27-34-19-8-7-17(29(3,4)5)13-20(19)35-27/h7-9,12-13,15-16,21-23,26,39-40H,6,10-11,14H2,1-5H3,(H2,30,32,33)(H3,31,34,35,36,41)/t21?,22-,23-,26-/m1/s1 | PDB MMDB
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| US Patent
| n/a | n/a | <10 | n/a | n/a | n/a | n/a | 8.0 | 25 |
Epizyme, Inc.
US Patent
| Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition... |
US Patent US8722877 (2014)
BindingDB Entry DOI: 10.7270/Q2X63KKV |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM244791
(US9446064, A3)Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:22.24,5.4,7.12,wD:24.27,10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;.54,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-7.97,-.55,;-8.74,.78,;-9.51,-.55,;-7.2,.78,;-1.64,-2.44,)| | PDB MMDB
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Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys... |
Bioorg Med Chem Lett 27: 4960-4963 (2017)
Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536831
(CHEMBL4549878)Show SMILES CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(cnc4Cl)-c4c(C)ccn(C)c4=O)c3c2)n1 |(56.02,-27.64,;54.69,-28.42,;54.7,-29.96,;56.04,-30.73,;56.05,-32.27,;54.71,-33.04,;53.39,-32.27,;52.05,-33.04,;50.72,-32.27,;50.71,-30.72,;49.38,-29.96,;48.05,-30.74,;46.59,-30.26,;45.68,-31.5,;44.14,-31.5,;46.58,-32.75,;46.11,-34.21,;44.6,-34.53,;44.12,-35.99,;45.15,-37.14,;46.66,-36.81,;47.14,-35.35,;48.64,-35.03,;42.63,-36.31,;42.15,-37.77,;43.18,-38.92,;40.64,-38.08,;39.61,-36.93,;40.1,-35.47,;39.07,-34.32,;41.6,-35.16,;42.08,-33.69,;48.05,-32.27,;49.38,-33.05,;53.37,-30.73,)| Show InChI InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32) | PDB MMDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 7: 735-40 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00167 BindingDB Entry DOI: 10.7270/Q2V69P3G |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536666
(CHEMBL4588797)Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C#N)c2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1 | PDB MMDB
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University College London
Curated by ChEMBL
| Assay Description Inhibition of human recombinant DOT1L (1 to 420 amino acids) expressed in Escherichia coli |
Bioorg Med Chem Lett 26: 4518-4522 (2016)
Article DOI: 10.1016/j.bmcl.2016.07.041 BindingDB Entry DOI: 10.7270/Q25M697H |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50597864
(CHEMBL5174254)Show SMILES N[C@@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(C#N)c2c(N)ncnc12)C(O)=O |r| | PDB MMDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01208 BindingDB Entry DOI: 10.7270/Q25X2DZR |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50396980
(CHEMBL2171169)Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1 | PDB MMDB
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University of Science and Technology of China
Curated by ChEMBL
| Assay Description Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate... |
Bioorg Med Chem 26: 1751-1758 (2018)
Article DOI: 10.1016/j.bmc.2018.02.020 BindingDB Entry DOI: 10.7270/Q2319ZHM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50604415
(CHEMBL5174048)Show SMILES CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,24.27,wD:10.11,8.8,22.24,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)| | PDB MMDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02228 BindingDB Entry DOI: 10.7270/Q2W95F8N |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50535036
(CHEMBL4452414)Show SMILES Nc1ncnc2ccc(cc12)N(CC#CC(O)c1nccn1CCO)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H20Cl2N6O2/c24-17-3-1-4-18(25)21(17)31(15-6-7-19-16(13-15)22(26)29-14-28-19)9-2-5-20(33)23-27-8-10-30(23)11-12-32/h1,3-4,6-8,10,13-14,20,32-33H,9,11-12H2,(H2,26,28,29) | PDB MMDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden... |
ACS Med Chem Lett 7: 730-4 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50529552
(CHEMBL4589340)Show SMILES CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)c(Nc2ncccn2)c1 |r| Show InChI InChI=1S/C23H18ClF2N5O2S/c1-34(32,33)14-8-9-18(19(13-14)31-23-28-11-4-12-29-23)30-21(22-17(25)7-3-10-27-22)15-5-2-6-16(24)20(15)26/h2-13,21,30H,1H3,(H,28,29,31)/t21-/m0/s1 | PDB MMDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for ... |
ACS Med Chem Lett 10: 1655-1660 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00452 BindingDB Entry DOI: 10.7270/Q2RV0S5T |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536826
(CHEMBL4590355)Show SMILES CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5n(C)cnc5c4)c3c2)n1 |(29.26,-10.25,;27.93,-11.02,;27.94,-12.56,;29.28,-13.33,;29.28,-14.87,;27.95,-15.64,;26.62,-14.88,;25.29,-15.64,;23.96,-14.88,;23.95,-13.33,;22.62,-12.56,;21.29,-13.34,;19.82,-12.85,;18.9,-14.1,;17.36,-14.08,;19.8,-15.36,;19.31,-16.81,;20.33,-17.95,;19.85,-19.4,;18.34,-19.72,;17.32,-18.56,;17.81,-17.11,;16.79,-15.96,;15.29,-16.26,;14.81,-17.71,;13.31,-18.01,;12.29,-16.86,;10.74,-16.84,;9.83,-18.07,;10.28,-15.37,;11.54,-14.47,;12.78,-15.39,;14.28,-15.1,;21.28,-14.89,;22.62,-15.65,;26.61,-13.34,)| Show InChI InChI=1S/C27H24N8O/c1-17-12-18-8-9-19(32-27-29-11-10-25(28-2)33-27)13-23(18)35(17)22-6-4-5-7-24(22)36-20-14-21-26(30-15-20)34(3)16-31-21/h4-16H,1-3H3,(H2,28,29,32,33) | PDB MMDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level after 72 hrs by ELISA |
ACS Med Chem Lett 7: 735-40 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00167 BindingDB Entry DOI: 10.7270/Q2V69P3G |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50235302
(CHEMBL4099771)Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)| Show InChI InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1 | PDB MMDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L in human MOLM13 cells assessed as suppression of HoxA9 gene after 72 hrs by luciferase reporter gene assay |
ACS Med Chem Lett 8: 338-343 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase, H3 lysine-79 specific
(Homo sapiens (Human)) | BDBM50536821
(CHEMBL4586619)Show SMILES Clc1ccccc1-c1nnnn1CC(=O)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1 Show InChI InChI=1S/C24H18Cl2N8O2/c25-18-6-2-1-5-17(18)23-29-31-32-34(23)14-22(35)28-30-24(36)27-16-10-9-15-11-12-33(21(15)13-16)20-8-4-3-7-19(20)26/h1-13H,14H2,(H,28,35)(H2,27,30,36) | PDB MMDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate a... |
ACS Med Chem Lett 7: 735-40 (2016)
Article DOI: 10.1021/acsmedchemlett.6b00167 BindingDB Entry DOI: 10.7270/Q2V69P3G |
More data for this Ligand-Target Pair | 3D Structure (crystal) |