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Compile Data Set for Download or QSAR

Found 756 hits with Last Name = 'beyer' and Initial = 'k'   
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))
BDBM50235302
PNG
(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
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0.00200n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Competitive inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by...


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
PNG
(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
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0.0120n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Competitive inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by...


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
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50536826
PNG
(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)
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0.0800n/an/an/an/an/an/an/an/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))
BDBM50536819
PNG
(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)
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0.360n/an/an/an/an/an/an/an/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))
BDBM50235302
PNG
(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
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n/an/a<0.100n/an/an/an/an/an/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))
BDBM50075098
PNG
(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
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n/an/a<0.100n/an/an/an/an/an/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
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50529550
PNG
(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
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n/an/a 0.110n/an/an/an/an/an/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
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235301
PNG
(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
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n/an/a 0.150n/an/an/an/an/an/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
PNG
(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
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n/an/a 0.170n/an/an/an/an/an/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
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50529554
PNG
(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
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n/an/a 0.190n/an/an/an/an/an/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))
BDBM50536826
PNG
(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)
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n/an/a 0.400n/an/an/an/an/an/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))
BDBM50529544
PNG
(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
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n/an/a 0.590n/an/an/an/an/an/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))
BDBM50536819
PNG
(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)
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n/an/a 1.40n/an/an/an/an/an/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))
BDBM50529549
PNG
(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
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n/an/a 2.10n/an/an/an/an/an/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))
BDBM50235302
PNG
(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
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n/an/a 3n/an/an/an/an/an/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))
BDBM50529549
PNG
(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
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n/an/a 3.90n/an/an/an/an/an/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))
BDBM50235300
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
GTPase KRas


(Homo sapiens (Human))
BDBM608937
PNG
(1-(6-{(4M)-4-(5-Chloro-6- methyl-1H-indazol-4-yl)-...)
Show SMILES COCCn1cc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.82,-.8,;9.42,-2.28,;7.94,-2.68,;6.85,-1.59,;5.36,-1.99,;4.21,-.96,;2.88,-1.73,;1.42,-1.26,;.27,-2.29,;.59,-3.79,;2.06,-4.27,;3.2,-3.24,;4.73,-3.4,;-1.19,-1.81,;-1.67,-.35,;-3.21,-.35,;-3.98,.99,;-5.47,1.39,;-5.07,2.87,;-3.58,2.48,;-6.55,3.27,;-6.16,4.76,;-4.67,4.36,;-7.25,5.85,;-6.85,7.34,;-8.73,5.45,;-9.82,6.54,;-3.68,-1.81,;-5.15,-2.29,;-2.44,-2.72,;-2.44,-4.26,;-3.77,-5.03,;-5.11,-4.26,;-3.77,-6.57,;-5.11,-7.34,;-2.44,-7.34,;-1.1,-6.57,;.36,-7.04,;1.27,-5.8,;.36,-4.55,;-1.1,-5.03,)|
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n/an/a 4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50235300
PNG
(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
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n/an/a 4n/an/an/an/an/an/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
PNG
(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
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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 8: 338-343 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00519
BindingDB Entry DOI: 10.7270/Q2WW7KZW
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298092
PNG
(3-[3-(2-tert-butoxyethyl)-1,2,4-oxadiazol-5-yl]-2-...)
Show SMILES Cc1nn2c(cc(=O)[nH]c2c1-c1nc(CCOC(C)(C)C)no1)C1CCNCC1
Show InChI InChI=1S/C20H28N6O3/c1-12-17(19-22-15(25-29-19)7-10-28-20(2,3)4)18-23-16(27)11-14(26(18)24-12)13-5-8-21-9-6-13/h11,13,21H,5-10H2,1-4H3,(H,23,27)
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US Patent
n/an/a 6n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(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
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n/an/a 7n/an/an/an/an/an/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
3D Structure (crystal)
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298254
PNG
(3-(2-methylbutanoyl)-7-(piperidin-4-yl)pyrazolo[1,...)
Show SMILES CCC(C)C(=O)c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
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n/an/a 8n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50609524
PNG
(CHEMBL5281254)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298255
PNG
(3-(cyclopropylcarbonyl)-7-(piperidin-4-yl)pyrazolo...)
Show SMILES O=C(C1CC1)c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C15H18N4O2/c20-13-7-12(9-3-5-16-6-4-9)19-15(18-13)11(8-17-19)14(21)10-1-2-10/h7-10,16H,1-6H2,(H,18,20)
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n/an/a 8n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298041
PNG
(3-(2-methyl-1,3-thiazol-5-yl)-7-(piperidin-4-yl)py...)
Show SMILES Cc1ncc(s1)-c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C15H17N5OS/c1-9-17-8-13(22-9)11-7-18-20-12(6-14(21)19-15(11)20)10-2-4-16-5-3-10/h6-8,10,16H,2-5H2,1H3,(H,19,21)
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n/an/a 8.20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM297950
PNG
(7-(piperidin-4-yl)-3-{5-[4-(trifluoromethyl)phenyl...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nnc(o1)-c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-1-12(2-4-13)18-27-28-19(31-18)14-10-25-29-15(9-16(30)26-17(14)29)11-5-7-24-8-6-11/h1-4,9-11,24H,5-8H2,(H,26,30)
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n/an/a 8.70n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298115
PNG
(7-(piperidin-4-yl)-3-(piperidin-1-ylcarbonyl)pyraz...)
Show SMILES O=C(N1CCCCC1)c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C17H23N5O2/c23-15-10-14(12-4-6-18-7-5-12)22-16(20-15)13(11-19-22)17(24)21-8-2-1-3-9-21/h10-12,18H,1-9H2,(H,20,23)
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n/an/a 9n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298123
PNG
(3-(4-cyclohexyl-1,3-thiazol-2-yl)-7-(piperidin-4-y...)
Show SMILES O=c1cc(C2CCNCC2)n2ncc(-c3nc(cs3)C3CCCCC3)c2[nH]1
Show InChI InChI=1S/C20H25N5OS/c26-18-10-17(14-6-8-21-9-7-14)25-19(24-18)15(11-22-25)20-23-16(12-27-20)13-4-2-1-3-5-13/h10-14,21H,1-9H2,(H,24,26)
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n/an/a 9n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298009
PNG
(3-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-7-(pip...)
Show SMILES Fc1ccc(Cc2noc(n2)-c2cnn3c(cc(=O)[nH]c23)C2CCNCC2)cc1
Show InChI InChI=1S/C20H19FN6O2/c21-14-3-1-12(2-4-14)9-17-24-20(29-26-17)15-11-23-27-16(10-18(28)25-19(15)27)13-5-7-22-8-6-13/h1-4,10-11,13,22H,5-9H2,(H,25,28)
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n/an/a 9.70n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Plasminogen [101-181]


(Homo sapiens (Human))
BDBM290292
PNG
(2-Oxo-4-(piperidin-4-yl)-1,2-dihydropyrimido[1,2-b...)
Show SMILES O=c1cc(C2CCNCC2)n2nc3cccc(C#N)c3c2[nH]1
Show InChI InChI=1S/C16H15N5O/c17-9-11-2-1-3-12-15(11)16-19-14(22)8-13(21(16)20-12)10-4-6-18-7-5-10/h1-3,8,10,18H,4-7H2,(H,19,22)
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n/an/a 10n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The test compounds were dissolved in 1% acetic acid and further complemented with an equal volume of DMSO. The resulting stock solutions were seriall...


US Patent US10098883 (2018)


BindingDB Entry DOI: 10.7270/Q2G73GSM
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50609523
PNG
(CHEMBL5271997)
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Plasminogen [101-181]


(Homo sapiens (Human))
BDBM290292
PNG
(2-Oxo-4-(piperidin-4-yl)-1,2-dihydropyrimido[1,2-b...)
Show SMILES O=c1cc(C2CCNCC2)n2nc3cccc(C#N)c3c2[nH]1
Show InChI InChI=1S/C16H15N5O/c17-9-11-2-1-3-12-15(11)16-19-14(22)8-13(21(16)20-12)10-4-6-18-7-5-10/h1-3,8,10,18H,4-7H2,(H,19,22)
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10668071 (2020)


BindingDB Entry DOI: 10.7270/Q2KP8554
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298246
PNG
(3-[3-(4-hydroxybenzyl)-1,2,4-oxadiazol-5-yl]-2-met...)
Show SMILES Cc1nn2c(cc(=O)[nH]c2c1-c1nc(Cc2ccc(O)cc2)no1)C1CCNCC1
Show InChI InChI=1S/C21H22N6O3/c1-12-19(21-23-17(26-30-21)10-13-2-4-15(28)5-3-13)20-24-18(29)11-16(27(20)25-12)14-6-8-22-9-7-14/h2-5,11,14,22,28H,6-10H2,1H3,(H,24,29)
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298073
PNG
(3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-7-(pipe...)
Show SMILES O=c1cc(C2CCNCC2)n2ncc(-c3nnc(CCc4ccccc4)o3)c2[nH]1
Show InChI InChI=1S/C21H22N6O2/c28-18-12-17(15-8-10-22-11-9-15)27-20(24-18)16(13-23-27)21-26-25-19(29-21)7-6-14-4-2-1-3-5-14/h1-5,12-13,15,22H,6-11H2,(H,24,28)
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298184
PNG
(Rel-3-{5-[(1R,2S)-2-methylcyclopentyl]-1,2,4-oxadi...)
Show SMILES CC1CCCC1c1nc(no1)-c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298237
PNG
(3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-met...)
Show SMILES COc1ccccc1-c1noc(n1)-c1c(C)nn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C21H22N6O3/c1-12-18(21-24-19(26-30-21)14-5-3-4-6-16(14)29-2)20-23-17(28)11-15(27(20)25-12)13-7-9-22-10-8-13/h3-6,11,13,22H,7-10H2,1-2H3,(H,23,28)
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50536831
PNG
(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)
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n/an/a 10n/an/an/an/an/an/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
3D
3D Structure (crystal)
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298063
PNG
(3-[5-(3-chlorobenzyl)-1,3,4-oxadiazol-2-yl]-7-(pip...)
Show SMILES Clc1cccc(Cc2nnc(o2)-c2cnn3c(cc(=O)[nH]c23)C2CCNCC2)c1
Show InChI InChI=1S/C20H19ClN6O2/c21-14-3-1-2-12(8-14)9-18-25-26-20(29-18)15-11-23-27-16(10-17(28)24-19(15)27)13-4-6-22-7-5-13/h1-3,8,10-11,13,22H,4-7,9H2,(H,24,28)
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n/an/a 11n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Plasminogen [101-181]


(Homo sapiens (Human))
BDBM290334
PNG
(9-Fluoro-10-phenyl-4-(piperidin-4-yl)pyrimido[1,2-...)
Show SMILES Fc1ccc2nn3c(cc(=O)[nH]c3c2c1-c1ccccc1)C1CCNCC1
Show InChI InChI=1S/C21H19FN4O/c22-15-6-7-16-20(19(15)14-4-2-1-3-5-14)21-24-18(27)12-17(26(21)25-16)13-8-10-23-11-9-13/h1-7,12-13,23H,8-11H2,(H,24,27)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The test compounds were dissolved in 1% acetic acid and further complemented with an equal volume of DMSO. The resulting stock solutions were seriall...


US Patent US10098883 (2018)


BindingDB Entry DOI: 10.7270/Q2G73GSM
More data for this
Ligand-Target Pair
Plasminogen [101-181]


(Homo sapiens (Human))
BDBM290336
PNG
(10-Chloro-8-methyl-4-(piperidin-4-yl)pyrimido[1,2-...)
Show SMILES Cc1cc(Cl)c2c(c1)nn1c(cc(=O)[nH]c21)C1CCNCC1
Show InChI InChI=1S/C16H17ClN4O/c1-9-6-11(17)15-12(7-9)20-21-13(8-14(22)19-16(15)21)10-2-4-18-5-3-10/h6-8,10,18H,2-5H2,1H3,(H,19,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The test compounds were dissolved in 1% acetic acid and further complemented with an equal volume of DMSO. The resulting stock solutions were seriall...


US Patent US10098883 (2018)


BindingDB Entry DOI: 10.7270/Q2G73GSM
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM297791
PNG
(Ethyl 5-oxo-7-(piperidin-4-yl)-4,5-dihydropyrazolo...)
Show SMILES CCOC(=O)c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C14H18N4O3/c1-2-21-14(20)10-8-16-18-11(7-12(19)17-13(10)18)9-3-5-15-6-4-9/h7-9,15H,2-6H2,1H3,(H,17,19)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Plasminogen [101-181]


(Homo sapiens (Human))
BDBM290334
PNG
(9-Fluoro-10-phenyl-4-(piperidin-4-yl)pyrimido[1,2-...)
Show SMILES Fc1ccc2nn3c(cc(=O)[nH]c3c2c1-c1ccccc1)C1CCNCC1
Show InChI InChI=1S/C21H19FN4O/c22-15-6-7-16-20(19(15)14-4-2-1-3-5-14)21-24-18(27)12-17(26(21)25-16)13-8-10-23-11-9-13/h1-7,12-13,23H,8-11H2,(H,24,27)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10668071 (2020)


BindingDB Entry DOI: 10.7270/Q2KP8554
More data for this
Ligand-Target Pair
Plasminogen [101-181]


(Homo sapiens (Human))
BDBM290336
PNG
(10-Chloro-8-methyl-4-(piperidin-4-yl)pyrimido[1,2-...)
Show SMILES Cc1cc(Cl)c2c(c1)nn1c(cc(=O)[nH]c21)C1CCNCC1
Show InChI InChI=1S/C16H17ClN4O/c1-9-6-11(17)15-12(7-9)20-21-13(8-14(22)19-16(15)21)10-2-4-18-5-3-10/h6-8,10,18H,2-5H2,1H3,(H,19,22)
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n/an/a 11n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10668071 (2020)


BindingDB Entry DOI: 10.7270/Q2KP8554
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM297845
PNG
(5-[5-Oxo-7-(piperidin-4-yl)-4,5-dihydropyrazolo[1,...)
Show SMILES O=c1cc(C2CCNCC2)n2ncc(-c3cc(cs3)C#N)c2[nH]1
Show InChI InChI=1S/C16H15N5OS/c17-7-10-5-14(23-9-10)12-8-19-21-13(6-15(22)20-16(12)21)11-1-3-18-4-2-11/h5-6,8-9,11,18H,1-4H2,(H,20,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298098
PNG
(3-(4-ethyl-1,3-thiazol-2-yl)-7-(piperidin-4-yl)pyr...)
Show SMILES CCc1csc(n1)-c1cnn2c(cc(=O)[nH]c12)C1CCNCC1
Show InChI InChI=1S/C16H19N5OS/c1-2-11-9-23-16(19-11)12-8-18-21-13(7-14(22)20-15(12)21)10-3-5-17-6-4-10/h7-10,17H,2-6H2,1H3,(H,20,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298127
PNG
(3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-methyl-7-(...)
Show SMILES Cc1nn2c(cc(=O)[nH]c2c1-c1nnc(o1)C(C)(C)C)C1CCNCC1
Show InChI InChI=1S/C18H24N6O2/c1-10-14(16-21-22-17(26-16)18(2,3)4)15-20-13(25)9-12(24(15)23-10)11-5-7-19-8-6-11/h9,11,19H,5-8H2,1-4H3,(H,20,25)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298161
PNG
(Cyclobutyl 2-methyl-5-oxo-7-(piperidin-4-yl)-4,5-d...)
Show SMILES Cc1nn2c(cc(=O)[nH]c2c1C(=O)OC1CCC1)C1CCNCC1
Show InChI InChI=1S/C17H22N4O3/c1-10-15(17(23)24-12-3-2-4-12)16-19-14(22)9-13(21(16)20-10)11-5-7-18-8-6-11/h9,11-12,18H,2-8H2,1H3,(H,19,22)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM298170
PNG
(7-(piperidin-4-yl)-3-(1,2-thiazol-5-yl)pyrazolo[1,...)
Show SMILES O=c1cc(C2CCNCC2)n2ncc(-c3ccns3)c2[nH]1
Show InChI InChI=1S/C14H15N5OS/c20-13-7-11(9-1-4-15-5-2-9)19-14(18-13)10(8-16-19)12-3-6-17-21-12/h3,6-9,15H,1-2,4-5H2,(H,18,20)
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n/an/a 11n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The clot-lysis test system configures the kinetics of clot formation and degradation in vitro and allows quantifying modulation of the process by sel...


US Patent US10118930 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05J5
More data for this
Ligand-Target Pair
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