Found 151 hits with Last Name = 'creasy' and Initial = 'cl' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509592
(CHEMBL4460946)Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18- | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509581
(CHEMBL4535915)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C1CCNCC1)c1cc(on1)C1CC1 Show InChI InChI=1S/C17H26N4O4S/c22-17(15-11-16(25-20-15)12-1-2-12)19-13-5-9-21(10-6-13)26(23,24)14-3-7-18-8-4-14/h11-14,18H,1-10H2,(H,19,22) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509609
(CHEMBL4476167)Show SMILES FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:11.14,wD:8.7,(25.04,-22.84,;23.7,-23.6,;23.69,-25.14,;25.02,-24.36,;22.37,-22.82,;21.03,-23.58,;19.7,-22.8,;18.36,-23.56,;17.04,-22.78,;17.06,-21.23,;15.72,-20.44,;14.38,-21.21,;14.36,-22.76,;15.7,-23.54,;13.04,-20.42,;12.27,-19.09,;13.82,-19.08,;11.71,-21.2,;10.38,-20.42,;9.06,-21.2,;9.06,-22.74,;10.38,-23.5,;11.71,-22.74,;7.73,-23.51,;6.39,-22.75,;6.39,-21.21,;5.06,-23.51,;4.91,-25.04,;3.4,-25.36,;2.62,-24.04,;3.65,-22.89,;2.78,-26.77,;1.54,-27.68,;2.95,-28.3,)| Show InChI InChI=1S/C22H33F3N4O4S/c23-22(24,25)10-1-11-26-16-4-6-18(7-5-16)34(31,32)29-12-8-17(9-13-29)27-21(30)19-14-20(33-28-19)15-2-3-15/h14-18,26H,1-13H2,(H,27,30)/t16-,18- | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Lineweaver-Burk plot analysis |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509609
(CHEMBL4476167)Show SMILES FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:11.14,wD:8.7,(25.04,-22.84,;23.7,-23.6,;23.69,-25.14,;25.02,-24.36,;22.37,-22.82,;21.03,-23.58,;19.7,-22.8,;18.36,-23.56,;17.04,-22.78,;17.06,-21.23,;15.72,-20.44,;14.38,-21.21,;14.36,-22.76,;15.7,-23.54,;13.04,-20.42,;12.27,-19.09,;13.82,-19.08,;11.71,-21.2,;10.38,-20.42,;9.06,-21.2,;9.06,-22.74,;10.38,-23.5,;11.71,-22.74,;7.73,-23.51,;6.39,-22.75,;6.39,-21.21,;5.06,-23.51,;4.91,-25.04,;3.4,-25.36,;2.62,-24.04,;3.65,-22.89,;2.78,-26.77,;1.54,-27.68,;2.95,-28.3,)| Show InChI InChI=1S/C22H33F3N4O4S/c23-22(24,25)10-1-11-26-16-4-6-18(7-5-16)34(31,32)29-12-8-17(9-13-29)27-21(30)19-14-20(33-28-19)15-2-3-15/h14-18,26H,1-13H2,(H,27,30)/t16-,18- | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509600
(CHEMBL4551287)Show SMILES Fc1cncc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(44.01,-7.26,;45.35,-6.51,;46.67,-7.29,;48.01,-6.53,;48.02,-5,;46.7,-4.24,;46.71,-2.7,;45.39,-1.92,;44.05,-2.68,;44.04,-4.22,;42.7,-4.98,;41.37,-4.19,;40.03,-4.96,;38.69,-4.18,;37.92,-2.84,;39.47,-2.84,;37.36,-4.96,;36.03,-4.17,;34.71,-4.96,;34.71,-6.5,;36.03,-7.26,;37.36,-6.5,;33.37,-7.27,;32.04,-6.5,;32.03,-4.96,;30.7,-7.27,;30.55,-8.8,;29.04,-9.12,;28.27,-7.8,;29.3,-6.65,;28.42,-10.53,;27.18,-11.44,;28.59,-12.07,;41.37,-2.66,;42.72,-1.9,;45.36,-4.98,)| Show InChI InChI=1S/C25H34FN5O4S/c26-20-11-18(13-27-15-20)14-28-21-5-1-17(2-6-21)16-36(33,34)31-9-7-22(8-10-31)29-25(32)23-12-24(35-30-23)19-3-4-19/h11-13,15,17,19,21-22,28H,1-10,14,16H2,(H,29,32)/t17-,21- | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509610
(CHEMBL4460507)Show SMILES Fc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)nc1 |r,wU:7.6,wD:10.10,(20.89,-9.64,;20.9,-8.1,;19.58,-7.32,;19.59,-5.79,;20.93,-5.05,;20.94,-3.51,;19.62,-2.73,;18.28,-3.49,;18.27,-5.03,;16.94,-5.79,;15.6,-5.01,;14.27,-5.78,;12.93,-4.99,;12.15,-3.65,;13.7,-3.65,;11.6,-5.77,;10.26,-4.99,;8.94,-5.77,;8.94,-7.31,;10.26,-8.07,;11.6,-7.31,;7.61,-8.08,;6.27,-7.31,;6.27,-5.77,;4.94,-8.08,;4.79,-9.61,;3.28,-9.93,;2.5,-8.61,;3.53,-7.46,;2.66,-11.34,;1.41,-12.25,;2.82,-12.88,;15.61,-3.47,;16.95,-2.72,;22.25,-5.81,;22.24,-7.34,)| Show InChI InChI=1S/C25H34FN5O4S/c26-19-5-8-22(27-14-19)15-28-20-6-1-17(2-7-20)16-36(33,34)31-11-9-21(10-12-31)29-25(32)23-13-24(35-30-23)18-3-4-18/h5,8,13-14,17-18,20-21,28H,1-4,6-7,9-12,15-16H2,(H,29,32)/t17-,20- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509613
(CHEMBL4559031)Show SMILES Clc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)cc1 |r,wU:7.6,wD:10.10,(47.16,-8.85,;47.17,-7.32,;45.85,-6.53,;45.87,-5,;47.2,-4.26,;47.22,-2.73,;45.9,-1.95,;44.56,-2.7,;44.54,-4.24,;43.21,-5.01,;41.88,-4.22,;40.54,-4.99,;39.2,-4.2,;38.43,-2.87,;39.97,-2.86,;37.87,-4.98,;36.53,-4.2,;35.21,-4.98,;35.21,-6.52,;36.53,-7.28,;37.87,-6.52,;33.88,-7.29,;32.54,-6.52,;32.54,-4.98,;31.21,-7.29,;31.05,-8.83,;29.55,-9.15,;28.77,-7.82,;29.8,-6.67,;28.93,-10.56,;27.68,-11.47,;29.09,-12.09,;41.88,-2.68,;43.22,-1.93,;48.52,-5.02,;48.51,-6.55,)| Show InChI InChI=1S/C26H35ClN4O4S/c27-21-7-1-18(2-8-21)16-28-22-9-3-19(4-10-22)17-36(33,34)31-13-11-23(12-14-31)29-26(32)24-15-25(35-30-24)20-5-6-20/h1-2,7-8,15,19-20,22-23,28H,3-6,9-14,16-17H2,(H,29,32)/t19-,22- | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509577
(CHEMBL4472528)Show SMILES Fc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(73.92,-51.69,;72.6,-50.91,;71.26,-51.67,;69.93,-50.89,;69.95,-49.36,;71.29,-48.62,;71.3,-47.08,;69.98,-46.3,;68.64,-47.06,;68.63,-48.6,;67.29,-49.36,;65.96,-48.57,;64.62,-49.34,;63.28,-48.56,;62.51,-47.22,;64.06,-47.22,;61.95,-49.34,;60.62,-48.55,;59.29,-49.34,;59.29,-50.88,;60.62,-51.64,;61.95,-50.88,;57.96,-51.65,;56.62,-50.88,;56.62,-49.34,;55.29,-51.65,;55.14,-53.18,;53.63,-53.5,;52.85,-52.18,;53.89,-51.03,;53.01,-54.91,;51.77,-55.82,;53.18,-56.45,;65.96,-47.04,;67.31,-46.28,;72.61,-49.38,)| Show InChI InChI=1S/C26H35FN4O4S/c27-21-3-1-2-19(14-21)16-28-22-8-4-18(5-9-22)17-36(33,34)31-12-10-23(11-13-31)29-26(32)24-15-25(35-30-24)20-6-7-20/h1-3,14-15,18,20,22-23,28H,4-13,16-17H2,(H,29,32)/t18-,22- | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509576
(CHEMBL4549988)Show SMILES Clc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)nc1 |r,wU:7.6,wD:10.10,(46.62,-55.46,;46.63,-53.93,;45.31,-53.15,;45.33,-51.62,;46.66,-50.87,;46.68,-49.34,;45.36,-48.56,;44.02,-49.32,;44,-50.86,;42.67,-51.62,;41.34,-50.83,;40,-51.6,;38.66,-50.82,;37.89,-49.48,;39.44,-49.47,;37.33,-51.59,;36,-50.81,;34.68,-51.59,;34.68,-53.13,;36,-53.89,;37.33,-53.13,;33.34,-53.9,;32.01,-53.14,;32,-51.6,;30.67,-53.91,;30.52,-55.44,;29.01,-55.76,;28.24,-54.43,;29.27,-53.28,;28.4,-57.17,;27.15,-58.08,;28.56,-58.7,;41.34,-49.3,;42.69,-48.54,;47.98,-51.64,;47.97,-53.17,)| Show InChI InChI=1S/C25H34ClN5O4S/c26-19-5-8-22(27-14-19)15-28-20-6-1-17(2-7-20)16-36(33,34)31-11-9-21(10-12-31)29-25(32)23-13-24(35-30-23)18-3-4-18/h5,8,13-14,17-18,20-21,28H,1-4,6-7,9-12,15-16H2,(H,29,32)/t17-,20- | PDB
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509612
(CHEMBL4532881)Show SMILES Cc1ccccc1CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:9.9,wD:12.13,(23,-35.39,;21.67,-36.15,;21.66,-37.68,;20.32,-38.44,;19,-37.66,;19.01,-36.13,;20.35,-35.38,;20.36,-33.85,;19.04,-33.07,;17.7,-33.83,;17.69,-35.37,;16.35,-36.13,;15.02,-35.34,;13.68,-36.11,;12.34,-35.33,;11.57,-33.99,;13.12,-33.98,;11.01,-36.1,;9.68,-35.32,;8.36,-36.1,;8.36,-37.64,;9.68,-38.4,;11.01,-37.64,;7.02,-38.41,;5.68,-37.65,;5.68,-36.11,;4.35,-38.42,;4.2,-39.95,;2.69,-40.27,;1.92,-38.94,;2.95,-37.8,;2.07,-41.68,;.83,-42.59,;2.24,-43.21,;15.02,-33.81,;16.37,-33.05,)| Show InChI InChI=1S/C27H38N4O4S/c1-19-4-2-3-5-22(19)17-28-23-10-6-20(7-11-23)18-36(33,34)31-14-12-24(13-15-31)29-27(32)25-16-26(35-30-25)21-8-9-21/h2-5,16,20-21,23-24,28H,6-15,17-18H2,1H3,(H,29,32)/t20-,23- | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509616
(CHEMBL4452997)Show SMILES CN(CCCC(F)(F)F)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:9.8,wD:12.12,(24.46,-29.4,;24.45,-30.93,;25.77,-31.71,;27.1,-30.96,;28.42,-31.74,;29.76,-30.98,;31.08,-31.76,;29.77,-29.45,;31.08,-30.21,;23.11,-31.69,;23.09,-33.23,;21.76,-33.99,;20.43,-33.2,;19.09,-33.97,;17.75,-33.19,;16.98,-31.85,;18.53,-31.85,;16.42,-33.96,;15.09,-33.18,;13.77,-33.96,;13.77,-35.5,;15.09,-36.26,;16.42,-35.5,;12.43,-36.27,;11.09,-35.51,;11.09,-33.97,;9.76,-36.28,;9.61,-37.81,;8.1,-38.13,;7.33,-36.8,;8.36,-35.66,;7.48,-39.54,;6.24,-40.45,;7.65,-41.07,;20.43,-31.67,;21.78,-30.91,)| Show InChI InChI=1S/C24H37F3N4O4S/c1-30(12-2-11-24(25,26)27)20-7-3-17(4-8-20)16-36(33,34)31-13-9-19(10-14-31)28-23(32)21-15-22(35-29-21)18-5-6-18/h15,17-20H,2-14,16H2,1H3,(H,28,32)/t17-,20- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509591
(CHEMBL4584383)Show SMILES FC(F)(F)CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:7.6,wD:10.10,(31.62,-17.73,;30.29,-18.48,;30.27,-20.02,;31.61,-19.25,;28.97,-17.7,;27.63,-18.46,;26.31,-17.68,;24.97,-18.43,;24.96,-19.97,;23.63,-20.74,;22.29,-19.95,;20.96,-20.72,;19.62,-19.94,;18.84,-18.6,;20.39,-18.59,;18.28,-20.71,;16.95,-19.93,;15.63,-20.71,;15.63,-22.25,;16.95,-23.01,;18.28,-22.25,;14.3,-23.02,;12.96,-22.25,;12.96,-20.71,;11.63,-23.02,;11.47,-24.56,;9.97,-24.88,;9.19,-23.55,;10.22,-22.4,;9.35,-26.29,;8.1,-27.2,;9.51,-27.82,;22.3,-18.42,;23.64,-17.66,)| Show InChI InChI=1S/C22H33F3N4O4S/c23-22(24,25)9-10-26-17-5-1-15(2-6-17)14-34(31,32)29-11-7-18(8-12-29)27-21(30)19-13-20(33-28-19)16-3-4-16/h13,15-18,26H,1-12,14H2,(H,27,30)/t15-,17- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509607
(CHEMBL4465394)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)NCc1ccccc1)c1cc(on1)C1CC1 |r,wU:16.20,wD:13.13,(6.12,-49.41,;6.12,-50.95,;7.45,-51.72,;8.79,-50.95,;8.79,-49.41,;10.11,-48.63,;11.44,-49.41,;11.44,-50.95,;10.11,-51.71,;12.78,-48.64,;12,-47.3,;13.55,-47.29,;14.11,-49.42,;15.45,-48.65,;16.78,-49.44,;18.12,-48.67,;18.13,-47.13,;16.8,-46.36,;15.45,-47.12,;19.47,-46.38,;20.79,-47.16,;20.78,-48.69,;19.44,-49.43,;19.43,-50.96,;20.75,-51.75,;22.09,-50.98,;22.1,-49.46,;4.78,-51.72,;4.63,-53.26,;3.12,-53.58,;2.35,-52.25,;3.38,-51.1,;2.51,-54.99,;1.26,-55.9,;2.67,-56.52,)| Show InChI InChI=1S/C26H36N4O4S/c31-26(24-16-25(34-29-24)21-8-9-21)28-23-12-14-30(15-13-23)35(32,33)18-20-6-10-22(11-7-20)27-17-19-4-2-1-3-5-19/h1-5,16,20-23,27H,6-15,17-18H2,(H,28,31)/t20-,22- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509589
(CHEMBL4460836)Show SMILES CN(C)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:3.2,wD:6.6,(46.15,-47.63,;44.83,-46.85,;44.84,-45.32,;43.49,-47.6,;43.47,-49.15,;42.14,-49.91,;40.81,-49.12,;39.47,-49.89,;38.13,-49.11,;37.36,-47.77,;38.91,-47.76,;36.8,-49.88,;35.47,-49.1,;34.15,-49.88,;34.15,-51.42,;35.47,-52.18,;36.8,-51.42,;32.81,-52.19,;31.48,-51.42,;31.47,-49.88,;30.14,-52.19,;29.99,-53.73,;28.49,-54.05,;27.71,-52.72,;28.74,-51.57,;27.87,-55.45,;26.62,-56.36,;28.03,-56.99,;40.81,-47.59,;42.15,-46.83,)| Show InChI InChI=1S/C21H34N4O4S/c1-24(2)18-7-3-15(4-8-18)14-30(27,28)25-11-9-17(10-12-25)22-21(26)19-13-20(29-23-19)16-5-6-16/h13,15-18H,3-12,14H2,1-2H3,(H,22,26)/t15-,18- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509594
(CHEMBL4594207)Show SMILES Fc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)cc1 |r,wU:7.6,wD:10.10,(45.32,-53.87,;45.34,-52.34,;44.01,-51.55,;44.03,-50.02,;45.37,-49.28,;45.38,-47.75,;44.06,-46.97,;42.72,-47.72,;42.71,-49.26,;41.37,-50.03,;40.04,-49.24,;38.7,-50.01,;37.36,-49.23,;36.59,-47.89,;38.14,-47.88,;36.03,-50,;34.7,-49.22,;33.37,-50,;33.37,-51.54,;34.7,-52.3,;36.03,-51.54,;32.04,-52.31,;30.7,-51.54,;30.7,-50,;29.37,-52.31,;29.22,-53.85,;27.71,-54.17,;26.93,-52.84,;27.97,-51.69,;27.09,-55.58,;25.85,-56.49,;27.26,-57.11,;40.04,-47.71,;41.39,-46.95,;46.68,-50.05,;46.67,-51.57,)| Show InChI InChI=1S/C26H35FN4O4S/c27-21-7-1-18(2-8-21)16-28-22-9-3-19(4-10-22)17-36(33,34)31-13-11-23(12-14-31)29-26(32)24-15-25(35-30-24)20-5-6-20/h1-2,7-8,15,19-20,22-23,28H,3-6,9-14,16-17H2,(H,29,32)/t19-,22- | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509611
(CHEMBL4573978)Show SMILES N[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:4.7,wD:1.0,(20.36,-52.28,;19.03,-51.5,;19.04,-49.95,;17.7,-49.16,;16.37,-49.93,;16.35,-51.48,;17.68,-52.26,;15.03,-49.16,;14.26,-47.82,;15.8,-47.81,;13.7,-49.93,;12.37,-49.15,;11.04,-49.93,;11.04,-51.47,;12.37,-52.23,;13.7,-51.47,;9.71,-52.24,;8.38,-51.47,;8.38,-49.93,;7.04,-52.24,;6.89,-53.78,;5.39,-54.1,;4.61,-52.77,;5.64,-51.62,;4.77,-55.51,;3.52,-56.41,;4.93,-57.04,)| Show InChI InChI=1S/C18H28N4O4S/c19-13-3-5-15(6-4-13)27(24,25)22-9-7-14(8-10-22)20-18(23)16-11-17(26-21-16)12-1-2-12/h11-15H,1-10,19H2,(H,20,23)/t13-,15- | PDB
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| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509580
(CHEMBL4515665)Show SMILES Fc1ccccc1CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:9.9,wD:12.13,(23.18,-4.43,;21.85,-5.19,;21.84,-6.72,;20.5,-7.48,;19.18,-6.7,;19.2,-5.16,;20.53,-4.42,;20.55,-2.89,;19.23,-2.11,;17.89,-2.86,;17.87,-4.41,;16.54,-5.17,;15.2,-4.38,;13.87,-5.15,;12.53,-4.37,;11.75,-3.03,;13.3,-3.02,;11.2,-5.14,;9.86,-4.36,;8.54,-5.14,;8.54,-6.68,;9.86,-7.44,;11.2,-6.68,;7.21,-7.45,;5.87,-6.69,;5.87,-5.15,;4.54,-7.46,;4.38,-8.99,;2.88,-9.31,;2.1,-7.98,;3.13,-6.83,;2.26,-10.72,;1.01,-11.63,;2.42,-12.25,;15.21,-2.85,;16.55,-2.09,)| Show InChI InChI=1S/C26H35FN4O4S/c27-23-4-2-1-3-20(23)16-28-21-9-5-18(6-10-21)17-36(33,34)31-13-11-22(12-14-31)29-26(32)24-15-25(35-30-24)19-7-8-19/h1-4,15,18-19,21-22,28H,5-14,16-17H2,(H,29,32)/t18-,21- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509572
(CHEMBL4521928)Show SMILES N[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:4.4,wD:1.0,(21.16,-1.33,;19.82,-2.09,;18.49,-1.31,;17.14,-2.07,;17.14,-3.6,;15.8,-4.37,;14.47,-3.59,;13.69,-2.25,;15.24,-2.25,;13.13,-4.37,;11.8,-3.58,;10.48,-4.37,;10.48,-5.91,;11.8,-6.66,;13.13,-5.91,;9.15,-6.67,;7.81,-5.91,;7.81,-4.37,;6.48,-6.68,;6.33,-8.21,;4.82,-8.53,;4.04,-7.21,;5.07,-6.06,;4.2,-9.94,;2.95,-10.85,;4.36,-11.47,;18.47,-4.39,;19.81,-3.63,)| Show InChI InChI=1S/C19H30N4O4S/c20-15-5-1-13(2-6-15)12-28(25,26)23-9-7-16(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h11,13-16H,1-10,12,20H2,(H,21,24)/t13-,15- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509592
(CHEMBL4460946)Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18- | PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509587
(CHEMBL4587037)Show SMILES CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:2.1,wD:5.5,(20.3,-31.05,;18.98,-30.27,;17.64,-31.03,;17.62,-32.57,;16.29,-33.33,;14.96,-32.54,;13.62,-33.31,;12.28,-32.53,;11.51,-31.19,;13.06,-31.19,;10.95,-33.31,;9.62,-32.52,;8.3,-33.31,;8.3,-34.85,;9.62,-35.6,;10.95,-34.85,;6.96,-35.61,;5.63,-34.85,;5.63,-33.31,;4.29,-35.62,;4.14,-37.15,;2.64,-37.47,;1.86,-36.14,;2.89,-35,;2.02,-38.88,;.77,-39.79,;2.18,-40.41,;14.96,-31.01,;16.31,-30.25,)| Show InChI InChI=1S/C20H32N4O4S/c1-21-16-6-2-14(3-7-16)13-29(26,27)24-10-8-17(9-11-24)22-20(25)18-12-19(28-23-18)15-4-5-15/h12,14-17,21H,2-11,13H2,1H3,(H,22,25)/t14-,16- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509599
(CHEMBL4586858)Show SMILES Cc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)nc1 |r,wU:7.6,wD:10.10,(72.1,-54.13,;72.11,-52.6,;70.79,-51.82,;70.8,-50.29,;72.14,-49.54,;72.15,-48.01,;70.83,-47.23,;69.49,-47.99,;69.48,-49.53,;68.15,-50.29,;66.81,-49.5,;65.47,-50.27,;64.14,-49.49,;63.36,-48.15,;64.91,-48.14,;62.8,-50.26,;61.47,-49.48,;60.15,-50.26,;60.15,-51.8,;61.47,-52.56,;62.8,-51.8,;58.82,-52.57,;57.48,-51.81,;57.48,-50.27,;56.15,-52.58,;55.99,-54.11,;54.49,-54.43,;53.71,-53.1,;54.74,-51.96,;53.87,-55.84,;52.62,-56.75,;54.03,-57.37,;66.82,-47.97,;68.16,-47.21,;73.46,-50.31,;73.45,-51.84,)| Show InChI InChI=1S/C26H37N5O4S/c1-18-2-7-23(27-15-18)16-28-21-8-3-19(4-9-21)17-36(33,34)31-12-10-22(11-13-31)29-26(32)24-14-25(35-30-24)20-5-6-20/h2,7,14-15,19-22,28H,3-6,8-13,16-17H2,1H3,(H,29,32)/t19-,21- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509609
(CHEMBL4476167)Show SMILES FC(F)(F)CCCN[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:11.14,wD:8.7,(25.04,-22.84,;23.7,-23.6,;23.69,-25.14,;25.02,-24.36,;22.37,-22.82,;21.03,-23.58,;19.7,-22.8,;18.36,-23.56,;17.04,-22.78,;17.06,-21.23,;15.72,-20.44,;14.38,-21.21,;14.36,-22.76,;15.7,-23.54,;13.04,-20.42,;12.27,-19.09,;13.82,-19.08,;11.71,-21.2,;10.38,-20.42,;9.06,-21.2,;9.06,-22.74,;10.38,-23.5,;11.71,-22.74,;7.73,-23.51,;6.39,-22.75,;6.39,-21.21,;5.06,-23.51,;4.91,-25.04,;3.4,-25.36,;2.62,-24.04,;3.65,-22.89,;2.78,-26.77,;1.54,-27.68,;2.95,-28.3,)| Show InChI InChI=1S/C22H33F3N4O4S/c23-22(24,25)10-1-11-26-16-4-6-18(7-5-16)34(31,32)29-12-8-17(9-13-29)27-21(30)19-14-20(33-28-19)15-2-3-15/h14-18,26H,1-13H2,(H,27,30)/t16-,18- | PDB
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| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509595
(CHEMBL4465232)Show SMILES Clc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(74.09,-7.16,;72.77,-6.38,;71.43,-7.14,;70.11,-6.36,;70.12,-4.83,;71.46,-4.09,;71.47,-2.56,;70.15,-1.78,;68.81,-2.53,;68.8,-4.07,;67.46,-4.84,;66.13,-4.05,;64.79,-4.82,;63.45,-4.03,;62.68,-2.69,;64.23,-2.69,;62.12,-4.81,;60.79,-4.03,;59.47,-4.81,;59.47,-6.35,;60.79,-7.11,;62.12,-6.35,;58.13,-7.12,;56.79,-6.35,;56.79,-4.81,;55.46,-7.12,;55.31,-8.66,;53.8,-8.98,;53.03,-7.65,;54.06,-6.5,;53.18,-10.39,;51.94,-11.3,;53.35,-11.92,;66.13,-2.51,;67.48,-1.76,;72.78,-4.85,)| Show InChI InChI=1S/C26H35ClN4O4S/c27-21-3-1-2-19(14-21)16-28-22-8-4-18(5-9-22)17-36(33,34)31-12-10-23(11-13-31)29-26(32)24-15-25(35-30-24)20-6-7-20/h1-3,14-15,18,20,22-23,28H,4-13,16-17H2,(H,29,32)/t18-,22- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509583
(CHEMBL4437408)Show SMILES N[C@H]1CC[C@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:4.7,1.0,(45.34,-51.22,;44.01,-50.44,;42.67,-51.2,;41.34,-50.42,;41.35,-48.88,;42.68,-48.11,;44.02,-48.89,;40.02,-48.1,;39.24,-46.76,;40.79,-46.76,;38.69,-48.87,;37.36,-48.09,;36.03,-48.87,;36.03,-50.41,;37.36,-51.17,;38.69,-50.41,;34.69,-51.18,;33.36,-50.41,;33.36,-48.87,;32.03,-51.18,;31.88,-52.72,;30.37,-53.04,;29.6,-51.71,;30.63,-50.56,;29.75,-54.45,;28.5,-55.35,;29.91,-55.98,)| Show InChI InChI=1S/C18H28N4O4S/c19-13-3-5-15(6-4-13)27(24,25)22-9-7-14(8-10-22)20-18(23)16-11-17(26-21-16)12-1-2-12/h11-15H,1-10,19H2,(H,20,23)/t13-,15+ | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509601
(CHEMBL4472479)Show SMILES Fc1ccnc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(68.65,-7.73,;69.98,-6.98,;71.3,-7.76,;72.64,-7,;72.65,-5.47,;71.33,-4.71,;71.35,-3.17,;70.03,-2.39,;68.69,-3.15,;68.68,-4.69,;67.34,-5.45,;66.01,-4.67,;64.67,-5.44,;63.33,-4.65,;62.56,-3.31,;64.11,-3.31,;62,-5.43,;60.67,-4.65,;59.35,-5.43,;59.35,-6.97,;60.67,-7.73,;62,-6.97,;58.01,-7.74,;56.68,-6.97,;56.67,-5.43,;55.34,-7.74,;55.19,-9.27,;53.68,-9.59,;52.91,-8.27,;53.94,-7.12,;53.06,-11,;51.82,-11.91,;53.23,-12.54,;66.01,-3.13,;67.36,-2.38,;70,-5.45,)| Show InChI InChI=1S/C25H34FN5O4S/c26-19-7-10-27-22(13-19)15-28-20-5-1-17(2-6-20)16-36(33,34)31-11-8-21(9-12-31)29-25(32)23-14-24(35-30-23)18-3-4-18/h7,10,13-14,17-18,20-21,28H,1-6,8-9,11-12,15-16H2,(H,29,32)/t17-,20- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509617
(CHEMBL4578147)Show SMILES Cc1cccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)c1 |r,wU:8.7,wD:11.11,(74.61,-23.58,;73.29,-22.81,;71.95,-23.57,;70.62,-22.79,;70.64,-21.25,;71.98,-20.51,;71.99,-18.98,;70.67,-18.2,;69.33,-18.95,;69.32,-20.5,;67.98,-21.26,;66.65,-20.47,;65.31,-21.24,;63.97,-20.46,;63.2,-19.12,;64.75,-19.11,;62.64,-21.23,;61.31,-20.45,;59.99,-21.23,;59.99,-22.77,;61.31,-23.53,;62.64,-22.77,;58.65,-23.54,;57.31,-22.78,;57.31,-21.24,;55.98,-23.54,;55.83,-25.08,;54.32,-25.4,;53.55,-24.07,;54.58,-22.92,;53.7,-26.81,;52.46,-27.72,;53.87,-28.34,;66.65,-18.94,;68,-18.18,;73.29,-21.28,)| Show InChI InChI=1S/C27H38N4O4S/c1-19-3-2-4-21(15-19)17-28-23-9-5-20(6-10-23)18-36(33,34)31-13-11-24(12-14-31)29-27(32)25-16-26(35-30-25)22-7-8-22/h2-4,15-16,20,22-24,28H,5-14,17-18H2,1H3,(H,29,32)/t20-,23- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509575
(CHEMBL4563960)Show SMILES CC(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:5.4,wD:8.8,(72.94,-47.45,;71.62,-46.67,;71.64,-45.14,;70.28,-47.43,;68.97,-46.65,;67.62,-47.4,;67.61,-48.94,;66.28,-49.71,;64.94,-48.92,;63.61,-49.69,;62.27,-48.91,;61.49,-47.57,;63.04,-47.56,;60.94,-49.68,;59.6,-48.9,;58.28,-49.68,;58.28,-51.22,;59.6,-51.98,;60.94,-51.22,;56.95,-51.99,;55.61,-51.22,;55.61,-49.68,;54.28,-51.99,;54.13,-53.53,;52.62,-53.85,;51.84,-52.52,;52.87,-51.37,;52,-55.26,;50.75,-56.17,;52.16,-56.79,;64.95,-47.39,;66.29,-46.63,)| Show InChI InChI=1S/C23H38N4O4S/c1-16(2)14-24-19-7-3-17(4-8-19)15-32(29,30)27-11-9-20(10-12-27)25-23(28)21-13-22(31-26-21)18-5-6-18/h13,16-20,24H,3-12,14-15H2,1-2H3,(H,25,28)/t17-,19- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509586
(CHEMBL4536672)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)c1ccc(CN2CCCC2)cc1)c1cc(on1)C1CC1 Show InChI InChI=1S/C23H30N4O4S/c28-23(21-15-22(31-25-21)18-5-6-18)24-19-9-13-27(14-10-19)32(29,30)20-7-3-17(4-8-20)16-26-11-1-2-12-26/h3-4,7-8,15,18-19H,1-2,5-6,9-14,16H2,(H,24,28) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509597
(CHEMBL4527547)Show SMILES Cc1ccc(CN[C@H]2CC[C@H](CS(=O)(=O)N3CCC(CC3)NC(=O)c3cc(on3)C3CC3)CC2)cc1 |r,wU:7.6,wD:10.10,(47.1,-24.77,;47.11,-23.24,;45.79,-22.46,;45.81,-20.92,;47.14,-20.18,;47.16,-18.65,;45.84,-17.87,;44.5,-18.62,;44.48,-20.17,;43.15,-20.93,;41.82,-20.14,;40.48,-20.91,;39.14,-20.13,;38.37,-18.79,;39.91,-18.78,;37.81,-20.9,;36.48,-20.12,;35.15,-20.9,;35.15,-22.44,;36.48,-23.2,;37.81,-22.44,;33.82,-23.21,;32.48,-22.45,;32.48,-20.91,;31.15,-23.22,;30.99,-24.75,;29.49,-25.07,;28.71,-23.74,;29.74,-22.59,;28.87,-26.48,;27.62,-27.39,;29.03,-28.01,;41.82,-18.61,;43.16,-17.85,;48.46,-20.95,;48.45,-22.48,)| Show InChI InChI=1S/C27H38N4O4S/c1-19-2-4-20(5-3-19)17-28-23-10-6-21(7-11-23)18-36(33,34)31-14-12-24(13-15-31)29-27(32)25-16-26(35-30-25)22-8-9-22/h2-5,16,21-24,28H,6-15,17-18H2,1H3,(H,29,32)/t21-,23- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509593
(CHEMBL4563628)Show SMILES CCN(CCCC(F)(F)F)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:10.9,wD:13.13,(60.74,-28.78,;59.41,-29.53,;59.39,-31.06,;60.71,-31.84,;62.05,-31.09,;63.37,-31.87,;64.71,-31.12,;66.03,-31.9,;64.72,-29.58,;66.02,-30.34,;58.05,-31.82,;58.04,-33.36,;56.7,-34.12,;55.37,-33.33,;54.03,-34.1,;52.7,-33.32,;51.92,-31.98,;53.47,-31.98,;51.36,-34.1,;50.03,-33.31,;48.71,-34.1,;48.71,-35.64,;50.03,-36.4,;51.36,-35.64,;47.37,-36.41,;46.04,-35.64,;46.03,-34.1,;44.7,-36.41,;44.55,-37.94,;43.04,-38.26,;42.27,-36.94,;43.3,-35.79,;42.43,-39.67,;41.18,-40.58,;42.59,-41.21,;55.37,-31.8,;56.72,-31.04,)| Show InChI InChI=1S/C25H39F3N4O4S/c1-2-31(13-3-12-25(26,27)28)21-8-4-18(5-9-21)17-37(34,35)32-14-10-20(11-15-32)29-24(33)22-16-23(36-30-22)19-6-7-19/h16,18-21H,2-15,17H2,1H3,(H,29,33)/t18-,21- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509590
(CHEMBL4578574)Show SMILES CC(C)(C)CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:7.6,wD:10.10,(66.83,-2.39,;65.5,-3.15,;65.48,-4.68,;66.82,-3.91,;64.18,-2.37,;62.84,-3.12,;61.52,-2.34,;60.18,-3.1,;60.17,-4.64,;58.83,-5.4,;57.5,-4.61,;56.16,-5.38,;54.82,-4.6,;54.05,-3.26,;55.6,-3.26,;53.49,-5.37,;52.16,-4.59,;50.84,-5.37,;50.84,-6.91,;52.16,-7.67,;53.49,-6.91,;49.5,-7.68,;48.17,-6.92,;48.16,-5.38,;46.83,-7.69,;46.68,-9.22,;45.17,-9.54,;44.4,-8.21,;45.43,-7.07,;44.55,-10.95,;43.31,-11.86,;44.72,-12.48,;57.5,-3.08,;58.85,-2.32,)| Show InChI InChI=1S/C25H42N4O4S/c1-25(2,3)12-13-26-20-8-4-18(5-9-20)17-34(31,32)29-14-10-21(11-15-29)27-24(30)22-16-23(33-28-22)19-6-7-19/h16,18-21,26H,4-15,17H2,1-3H3,(H,27,30)/t18-,20- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509585
(CHEMBL4476582)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)c1ccc(CN2CCC2)cc1)c1cc(on1)C1CC1 Show InChI InChI=1S/C22H28N4O4S/c27-22(20-14-21(30-24-20)17-4-5-17)23-18-8-12-26(13-9-18)31(28,29)19-6-2-16(3-7-19)15-25-10-1-11-25/h2-3,6-7,14,17-18H,1,4-5,8-13,15H2,(H,23,27) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509579
(CHEMBL4544590)Show SMILES NCCCCS(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 Show InChI InChI=1S/C16H26N4O4S/c17-7-1-2-10-25(22,23)20-8-5-13(6-9-20)18-16(21)14-11-15(24-19-14)12-3-4-12/h11-13H,1-10,17H2,(H,18,21) | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509584
(CHEMBL4584607)Show SMILES NC[C@H]1CC[C@@H](CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 |r,wU:5.8,wD:2.1,(68.52,-54.04,;68.53,-52.5,;67.2,-51.72,;67.21,-50.18,;65.88,-49.39,;64.55,-50.16,;64.53,-51.71,;65.86,-52.48,;63.21,-49.38,;62.43,-48.04,;63.98,-48.04,;61.88,-50.15,;60.55,-49.37,;59.22,-50.15,;59.22,-51.69,;60.55,-52.45,;61.88,-51.69,;57.89,-52.46,;56.55,-51.7,;56.55,-50.16,;55.22,-52.47,;55.07,-54,;53.56,-54.32,;52.79,-52.99,;53.82,-51.84,;52.94,-55.73,;51.7,-56.64,;53.11,-57.26,)| Show InChI InChI=1S/C19H30N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h11,13-16H,1-10,12,20H2,(H,21,24)/t13-,16- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509608
(CHEMBL4455165)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)NCc1ccccn1)c1cc(on1)C1CC1 |r,wU:16.20,wD:13.13,(6.54,-51.66,;6.54,-53.2,;7.88,-53.96,;9.21,-53.19,;9.21,-51.65,;10.54,-50.87,;11.87,-51.65,;11.87,-53.19,;10.54,-53.95,;13.2,-50.88,;12.43,-49.54,;13.98,-49.53,;14.54,-51.66,;15.88,-50.89,;17.21,-51.68,;18.54,-50.92,;18.56,-49.38,;17.23,-48.6,;15.88,-49.36,;19.9,-48.62,;21.22,-49.4,;21.2,-50.93,;19.87,-51.67,;19.85,-53.21,;21.17,-53.99,;22.51,-53.23,;22.52,-51.7,;5.21,-53.97,;5.06,-55.5,;3.55,-55.82,;2.77,-54.49,;3.81,-53.34,;2.93,-57.23,;1.69,-58.14,;3.09,-58.76,)| Show InChI InChI=1S/C25H35N5O4S/c31-25(23-15-24(34-29-23)19-6-7-19)28-21-10-13-30(14-11-21)35(32,33)17-18-4-8-20(9-5-18)27-16-22-3-1-2-12-26-22/h1-3,12,15,18-21,27H,4-11,13-14,16-17H2,(H,28,31)/t18-,20- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509573
(CHEMBL4565894)Show SMILES CCCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:5.4,wD:8.8,(24.87,-46.28,;23.54,-47.04,;22.22,-46.26,;20.88,-47.01,;19.56,-46.23,;18.22,-46.99,;18.21,-48.53,;16.87,-49.29,;15.54,-48.5,;14.2,-49.27,;12.87,-48.49,;12.09,-47.15,;13.64,-47.14,;11.53,-49.26,;10.2,-48.48,;8.88,-49.26,;8.88,-50.8,;10.2,-51.56,;11.53,-50.8,;7.55,-51.57,;6.21,-50.81,;6.21,-49.27,;4.88,-51.58,;4.72,-53.11,;3.22,-53.43,;2.44,-52.1,;3.47,-50.95,;2.6,-54.84,;1.35,-55.75,;2.76,-56.37,;15.54,-46.97,;16.89,-46.21,)| Show InChI InChI=1S/C23H38N4O4S/c1-2-3-12-24-19-8-4-17(5-9-19)16-32(29,30)27-13-10-20(11-14-27)25-23(28)21-15-22(31-26-21)18-6-7-18/h15,17-20,24H,2-14,16H2,1H3,(H,25,28)/t17-,19- | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509581
(CHEMBL4535915)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C1CCNCC1)c1cc(on1)C1CC1 Show InChI InChI=1S/C17H26N4O4S/c22-17(15-11-16(25-20-15)12-1-2-12)19-13-5-9-21(10-6-13)26(23,24)14-3-7-18-8-4-14/h11-14,18H,1-10H2,(H,19,22) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509588
(CHEMBL4544413)Show SMILES CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:3.2,wD:6.6,(45.9,-30.68,;44.56,-31.43,;43.24,-30.65,;41.9,-31.41,;41.89,-32.95,;40.56,-33.71,;39.22,-32.92,;37.89,-33.69,;36.55,-32.91,;35.77,-31.57,;37.32,-31.57,;35.22,-33.68,;33.88,-32.9,;32.56,-33.68,;32.56,-35.22,;33.88,-35.98,;35.22,-35.22,;31.23,-35.99,;29.89,-35.23,;29.89,-33.69,;28.56,-36,;28.41,-37.53,;26.9,-37.85,;26.13,-36.52,;27.16,-35.38,;26.28,-39.26,;25.04,-40.17,;26.45,-40.79,;39.23,-31.39,;40.57,-30.63,)| Show InChI InChI=1S/C21H34N4O4S/c1-2-22-17-7-3-15(4-8-17)14-30(27,28)25-11-9-18(10-12-25)23-21(26)19-13-20(29-24-19)16-5-6-16/h13,15-18,22H,2-12,14H2,1H3,(H,23,26)/t15-,17- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509606
(CHEMBL4473729)Show SMILES CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:4.3,wD:7.7,(72.52,-31.2,;71.2,-30.42,;69.86,-31.18,;68.55,-30.4,;67.2,-31.15,;67.19,-32.69,;65.86,-33.46,;64.53,-32.67,;63.19,-33.44,;61.85,-32.66,;61.08,-31.32,;62.62,-31.31,;60.52,-33.43,;59.19,-32.65,;57.86,-33.43,;57.86,-34.97,;59.19,-35.73,;60.52,-34.97,;56.53,-35.74,;55.19,-34.97,;55.19,-33.43,;53.86,-35.74,;53.71,-37.27,;52.2,-37.6,;51.43,-36.27,;52.46,-35.12,;51.59,-39,;50.34,-39.91,;51.75,-40.54,;64.53,-31.14,;65.87,-30.38,)| Show InChI InChI=1S/C22H36N4O4S/c1-2-11-23-18-7-3-16(4-8-18)15-31(28,29)26-12-9-19(10-13-26)24-22(27)20-14-21(30-25-20)17-5-6-17/h14,16-19,23H,2-13,15H2,1H3,(H,24,27)/t16-,18- | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509596
(CHEMBL4574989)Show SMILES Clc1ccccc1CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:9.9,wD:12.13,(22.94,-20.75,;21.61,-21.51,;21.6,-23.04,;20.26,-23.8,;18.94,-23.02,;18.96,-21.49,;20.29,-20.75,;20.31,-19.21,;18.99,-18.43,;17.65,-19.19,;17.63,-20.73,;16.3,-21.49,;14.97,-20.7,;13.63,-21.47,;12.29,-20.69,;11.52,-19.35,;13.06,-19.35,;10.96,-21.47,;9.62,-20.68,;8.3,-21.47,;8.3,-23.01,;9.62,-23.77,;10.96,-23.01,;6.97,-23.78,;5.63,-23.01,;5.63,-21.47,;4.3,-23.78,;4.14,-25.31,;2.64,-25.63,;1.86,-24.31,;2.89,-23.16,;2.02,-27.04,;.77,-27.95,;2.18,-28.58,;14.97,-19.17,;16.31,-18.41,)| Show InChI InChI=1S/C26H35ClN4O4S/c27-23-4-2-1-3-20(23)16-28-21-9-5-18(6-10-21)17-36(33,34)31-13-11-22(12-14-31)29-26(32)24-15-25(35-30-24)19-7-8-19/h1-4,15,18-19,21-22,28H,5-14,16-17H2,(H,29,32)/t18-,21- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509615
(CHEMBL4441105)Show SMILES CC(C)(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:6.5,wD:9.9,(29.02,-3.43,;27.7,-2.65,;27.72,-1.12,;29.02,-1.87,;26.37,-3.41,;25.05,-2.63,;23.71,-3.38,;23.69,-4.92,;22.36,-5.69,;21.03,-4.9,;19.69,-5.67,;18.35,-4.89,;17.58,-3.55,;19.12,-3.54,;17.02,-5.66,;15.69,-4.88,;14.36,-5.66,;14.36,-7.2,;15.69,-7.96,;17.02,-7.2,;13.03,-7.97,;11.69,-7.2,;11.69,-5.66,;10.36,-7.97,;10.21,-9.51,;8.7,-9.83,;7.92,-8.5,;8.96,-7.35,;8.08,-11.24,;6.83,-12.15,;8.24,-12.77,;21.03,-3.37,;22.37,-2.61,)| Show InChI InChI=1S/C24H40N4O4S/c1-24(2,3)16-25-19-8-4-17(5-9-19)15-33(30,31)28-12-10-20(11-13-28)26-23(29)21-14-22(32-27-21)18-6-7-18/h14,17-20,25H,4-13,15-16H2,1-3H3,(H,26,29)/t17-,19- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509602
(CHEMBL4557510)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C1CCNC1)c1cc(on1)C1CC1 Show InChI InChI=1S/C16H24N4O4S/c21-16(14-9-15(24-19-14)11-1-2-11)18-12-4-7-20(8-5-12)25(22,23)13-3-6-17-10-13/h9,11-13,17H,1-8,10H2,(H,18,21) | PDB
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| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509578
(CHEMBL4449691)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)NCc1cccnc1)c1cc(on1)C1CC1 |r,wU:16.20,wD:13.13,(57.52,-35.56,;57.53,-37.1,;58.86,-37.87,;60.2,-37.1,;60.2,-35.56,;61.52,-34.78,;62.85,-35.56,;62.85,-37.1,;61.52,-37.86,;64.19,-34.78,;63.41,-33.44,;64.96,-33.44,;65.52,-35.57,;66.86,-34.8,;68.19,-35.59,;69.53,-34.82,;69.54,-33.28,;68.21,-32.51,;66.86,-33.26,;70.88,-32.52,;72.2,-33.3,;72.19,-34.84,;70.85,-35.58,;70.84,-37.11,;72.16,-37.89,;73.5,-37.13,;73.51,-35.6,;56.19,-37.87,;56.04,-39.4,;54.53,-39.73,;53.76,-38.4,;54.79,-37.25,;53.92,-41.14,;52.67,-42.05,;54.08,-42.67,)| Show InChI InChI=1S/C25H35N5O4S/c31-25(23-14-24(34-29-23)20-5-6-20)28-22-9-12-30(13-10-22)35(32,33)17-18-3-7-21(8-4-18)27-16-19-2-1-11-26-15-19/h1-2,11,14-15,18,20-22,27H,3-10,12-13,16-17H2,(H,28,31)/t18-,21- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509582
(CHEMBL4558640)Show SMILES CN1CCC(CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 Show InChI InChI=1S/C18H28N4O4S/c1-21-8-6-15(7-9-21)27(24,25)22-10-4-14(5-11-22)19-18(23)16-12-17(26-20-16)13-2-3-13/h12-15H,2-11H2,1H3,(H,19,23) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509574
(CHEMBL4576240)Show SMILES NCc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 Show InChI InChI=1S/C19H24N4O4S/c20-12-13-1-5-16(6-2-13)28(25,26)23-9-7-15(8-10-23)21-19(24)17-11-18(27-22-17)14-3-4-14/h1-2,5-6,11,14-15H,3-4,7-10,12,20H2,(H,21,24) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509592
(CHEMBL4460946)Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18- | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of SMYD3 (unknown origin) assessed as reduction in histone H4 methylation |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509604
(CHEMBL4436720)Show SMILES CN(C)Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 Show InChI InChI=1S/C21H28N4O4S/c1-24(2)14-15-3-7-18(8-4-15)30(27,28)25-11-9-17(10-12-25)22-21(26)19-13-20(29-23-19)16-5-6-16/h3-4,7-8,13,16-17H,5-6,9-12,14H2,1-2H3,(H,22,26) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase EZH2
(Homo sapiens (Human)) | BDBM50400781
(CHEMBL2204997)Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1 Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40) | PDB
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TBA
Curated by ChEMBL
| Assay Description
Inhibition of EZH2-mediated proliferation of human LNCaP cells after 6 days by chemiluminescence analysis |
ACS Med Chem Lett 3: 1091-1096 (2012)
Article DOI: 10.1021/ml3003346
BindingDB Entry DOI: 10.7270/Q2NK3G60 |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509605
(CHEMBL4447104)Show SMILES O=C(NC1CCN(CC1)S(=O)(=O)c1ccc(CN2CCCCC2)cc1)c1cc(on1)C1CC1 Show InChI InChI=1S/C24H32N4O4S/c29-24(22-16-23(32-26-22)19-6-7-19)25-20-10-14-28(15-11-20)33(30,31)21-8-4-18(5-9-21)17-27-12-2-1-3-13-27/h4-5,8-9,16,19-20H,1-3,6-7,10-15,17H2,(H,25,29) | PDB
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GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase SMYD3
(Homo sapiens (Human)) | BDBM50509603
(CHEMBL4539611)Show SMILES CCN1CCC(CC1)S(=O)(=O)N1CCC(CC1)NC(=O)c1cc(on1)C1CC1 Show InChI InChI=1S/C19H30N4O4S/c1-2-22-9-7-16(8-10-22)28(25,26)23-11-5-15(6-12-23)20-19(24)17-13-18(27-21-17)14-3-4-14/h13-16H,2-12H2,1H3,(H,20,24) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ... |
ACS Med Chem Lett 11: 133-140 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00493
BindingDB Entry DOI: 10.7270/Q2W66Q2M |
More data for this
Ligand-Target Pair | |
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