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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 891   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))		BDBM297395
PNG
(US10112968, Compound D16)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1OC(C(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
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UniChem
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 0.300n/an/a 0.0100n/a 0.000300 3.00E+6n/an/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))		BDBM297394
PNG
(US10112968, Compound C118)
Show SMILES CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17-,19-,20-,23?/m1/s1
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UniChem
US Patent
 13n/an/a 1.70n/a 0.0200 1.20E+7n/an/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))		BDBM297392
PNG
(US10112968, Compound SAH)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OC=O |r|
Show InChI InChI=1S/C14H20N6O5S/c15-8(24-6-21)1-2-26-3-7-10(22)11(23)14(25-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-8,10-11,14,22-23H,1-3,15H2,(H2,16,17,18)/t7-,8-,10-,11-,14-/m1/s1
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 320n/an/a 71n/a 0.100 1.40E+6n/an/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))		BDBM297393
PNG
(US10112968, Compound C94)
Show SMILES CN(CCNC(=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/C24H34N8O4/c1-24(2,3)14-5-7-15(8-6-14)30-23(35)26-9-10-31(4)11-16-18(33)19(34)22(36-16)32-13-29-17-20(25)27-12-28-21(17)32/h5-8,12-13,16,18-19,22,33-34H,9-11H2,1-4H3,(H2,25,27,28)(H2,26,30,35)/t16-,18-,19-,22-/m1/s1
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 845n/an/a 167n/a 0.200 1.20E+6n/an/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))		BDBM297391
PNG
((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,)|
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.590n/an/an/an/an/an/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))		BDBM297390
PNG
((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,)|
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.730n/an/an/an/an/an/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))		BDBM297389
PNG
((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
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.740n/an/an/an/an/an/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