Found 447 hits of ph data with Target = 'Diacylglycerol O-acyltransferase 1' 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 |
|---|
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27947
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:19.21,wD:22.25,c:12,(1.74,.99,;.97,2.32,;2.46,2.72,;-.37,1.55,;-1.7,2.32,;-3.03,1.55,;-4.37,2.32,;-4.37,3.86,;-3.03,4.63,;-3.03,6.17,;-1.7,3.86,;-.37,4.63,;.97,3.86,;2.3,4.63,;2.3,6.17,;3.63,6.94,;4.97,6.17,;4.97,4.63,;3.63,3.86,;6.19,6.75,;6.19,8.3,;7.53,9.07,;8.86,8.3,;10.19,9.07,;11.53,8.3,;12.86,9.07,;11.53,6.76,;8.86,6.75,;7.53,5.98,)| Show InChI InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14- | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27949
(4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)C12CCC(CC1)(CC2)C(O)=O |c:12| Show InChI InChI=1S/C23H26N4O3/c1-21(2)17(27-16-18(24)25-13-26-19(16)30-21)14-3-5-15(6-4-14)22-7-10-23(11-8-22,12-9-22)20(28)29/h3-6,13H,7-12H2,1-2H3,(H,28,29)(H2,24,25,26) | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27950
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)C12CCC(CC(O)=O)(CC1)CC2 |c:12| Show InChI InChI=1S/C24H28N4O3/c1-22(2)19(28-18-20(25)26-14-27-21(18)31-22)15-3-5-16(6-4-15)24-10-7-23(8-11-24,9-12-24)13-17(29)30/h3-6,14H,7-13H2,1-2H3,(H,29,30)(H2,25,26,27) | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27951
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC(C(O)=O)C12CCC(CC1)(CC2)c1ccc(cc1)C1=Nc2c(N)ncnc2OC1(C)C |t:22| Show InChI InChI=1S/C25H30N4O3/c1-15(22(30)31)24-8-11-25(12-9-24,13-10-24)17-6-4-16(5-7-17)19-23(2,3)32-21-18(29-19)20(26)27-14-28-21/h4-7,14-15H,8-13H2,1-3H3,(H,30,31)(H2,26,27,28) | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27952
(2-[5-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)C12CCC(CC(O)=O)(CC1)CCC2 |c:12,(7.57,-6.87,;8.39,-5.6,;6.94,-5.51,;7.75,-4.15,;8.66,-2.98,;7.93,-1.62,;8.84,-.35,;10.38,-.44,;11.01,-1.8,;12.55,-1.98,;10.11,-3.07,;10.83,-4.42,;9.93,-5.69,;10.56,-7.05,;12.1,-7.23,;12.83,-8.59,;11.92,-9.86,;10.38,-9.77,;9.75,-8.32,;12.64,-11.22,;13.82,-12.03,;14.09,-13.39,;13.37,-14.66,;13.37,-16.2,;14.73,-16.93,;16,-16.2,;14.73,-18.47,;12.01,-13.94,;11.65,-12.49,;14.82,-13.94,;15.18,-12.4,;14.18,-11.22,)| Show InChI InChI=1S/C25H30N4O3/c1-23(2)20(29-19-21(26)27-15-28-22(19)32-23)16-4-6-17(7-5-16)25-9-3-8-24(10-12-25,11-13-25)14-18(30)31/h4-7,15H,3,8-14H2,1-2H3,(H,30,31)(H2,26,27,28) | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27953
(2-[3-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)C12CC3CC(CC(CC(O)=O)(C3)C1)C2 |c:12,TLB:30:21:32:31.25.24,30:25:32:20.21.22,26:25:20:32.22.23,THB:24:25:20:32.22.23,24:23:20:31.30.25| Show InChI InChI=1S/C26H30N4O3/c1-24(2)21(30-20-22(27)28-14-29-23(20)33-24)17-3-5-18(6-4-17)26-10-15-7-16(11-26)9-25(8-15,13-26)12-19(31)32/h3-6,14-16H,7-13H2,1-2H3,(H,31,32)(H2,27,28,29) | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM27954
(3-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)C12CC3CC(CC(C3)(C1)C(O)=O)C2 |c:12,TLB:26:21:31:27.25.24,26:25:31:20.21.22,28:25:20:31.22.23,THB:24:25:20:31.22.23,24:23:20:27.26.25| Show InChI InChI=1S/C25H28N4O3/c1-23(2)19(29-18-20(26)27-13-28-21(18)32-23)16-3-5-17(6-4-16)24-8-14-7-15(9-24)11-25(10-14,12-24)22(30)31/h3-6,13-15H,7-12H2,1-2H3,(H,30,31)(H2,26,27,28) | PDB
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Rattus norvegicus (rat)) | BDBM27947
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:19.21,wD:22.25,c:12,(1.74,.99,;.97,2.32,;2.46,2.72,;-.37,1.55,;-1.7,2.32,;-3.03,1.55,;-4.37,2.32,;-4.37,3.86,;-3.03,4.63,;-3.03,6.17,;-1.7,3.86,;-.37,4.63,;.97,3.86,;2.3,4.63,;2.3,6.17,;3.63,6.94,;4.97,6.17,;4.97,4.63,;3.63,3.86,;6.19,6.75,;6.19,8.3,;7.53,9.07,;8.86,8.3,;10.19,9.07,;11.53,8.3,;12.86,9.07,;11.53,6.76,;8.86,6.75,;7.53,5.98,)| Show InChI InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14- | KEGG
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Rattus norvegicus (rat)) | BDBM27950
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)C12CCC(CC(O)=O)(CC1)CC2 |c:12| Show InChI InChI=1S/C24H28N4O3/c1-22(2)19(28-18-20(25)26-14-27-21(18)31-22)15-3-5-16(6-4-15)24-10-7-23(8-11-24,9-12-24)13-17(29)30/h3-6,14H,7-13H2,1-2H3,(H,29,30)(H2,25,26,27) | KEGG
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AstraZeneca
| Assay Description
The assay mixture contains test compound, membrane protein, and 1,2 dioleoyl-sn-glycerol in a 96-deep well plate. The reaction was started by adding ... |
J Med Chem 52: 1558-68 (2009)
Article DOI: 10.1021/jm801507v
BindingDB Entry DOI: 10.7270/Q2N014VR |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209516
(US9271969, 4)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(cc1)C(F)(F)F |r,wD:4.3,(11.32,5.01,;9.98,4.24,;8.65,5.01,;9.98,2.69,;8.65,1.93,;7.32,2.69,;5.98,1.93,;5.98,.39,;7.32,-.39,;8.65,.39,;4.65,-.39,;4.65,-1.93,;3.32,-2.69,;1.98,-1.93,;1.98,-.39,;3.32,.39,;.65,-2.69,;.65,-4.24,;-.68,-5.01,;-2.02,-4.24,;-3.48,-4.71,;-4.39,-3.47,;-3.48,-2.22,;-2.02,-2.69,;-.68,-1.93,;-5.93,-3.47,;-6.7,-4.8,;-6.7,-2.13,;-8.24,-2.13,;-9.01,-.8,;-8.24,.54,;-9.01,1.87,;-10.55,1.87,;-11.32,.54,;-10.55,-.8,;-11.32,3.2,;-12.09,4.54,;-12.81,2.8,;-10.23,4.29,)| Show InChI InChI=1S/C30H28F3N3O3/c31-30(32,33)25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21? | PDB
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| US Patent
| n/a | n/a | <150 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209517
(US9271969, 5)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1cccc(OC(F)(F)F)c1 |r,wD:4.3,(11.99,-3.85,;10.65,-3.08,;10.65,-1.54,;9.32,-3.85,;7.98,-3.08,;7.98,-1.54,;6.65,-.77,;5.32,-1.54,;5.32,-3.08,;6.65,-3.85,;3.98,-.77,;2.65,-1.54,;1.32,-.77,;1.32,.77,;2.65,1.54,;3.98,.77,;-.02,1.54,;-.02,3.08,;-1.35,3.85,;-2.69,3.08,;-4.15,3.56,;-5.06,2.31,;-4.15,1.06,;-2.69,1.54,;-1.35,.77,;-6.59,2.31,;-7.37,3.64,;-7.37,.98,;-8.91,.98,;-9.67,2.31,;-11.22,2.31,;-11.99,.98,;-11.22,-.36,;-11.99,-1.69,;-11.22,-3.02,;-10.45,-4.36,;-9.88,-2.25,;-12.55,-3.79,;-9.67,-.36,)| Show InChI InChI=1S/C29H26F3N3O4/c30-29(31,32)39-24-3-1-2-23(15-24)33-28(38)25-17-35-16-22(12-13-26(35)34-25)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-27(36)37/h1-3,8-13,15-19H,4-7,14H2,(H,33,38)(H,36,37)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209518
(US9271969, 6)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1cccc(c1)C(F)(F)F |r,wD:4.3,(11.99,-3.85,;10.65,-3.08,;10.65,-1.54,;9.32,-3.85,;7.98,-3.08,;7.98,-1.54,;6.65,-.77,;5.32,-1.54,;5.32,-3.08,;6.65,-3.85,;3.98,-.77,;2.65,-1.54,;1.32,-.77,;1.32,.77,;2.65,1.54,;3.98,.77,;-.02,1.54,;-.02,3.08,;-1.35,3.85,;-2.69,3.08,;-4.15,3.56,;-5.06,2.31,;-4.15,1.06,;-2.69,1.54,;-1.35,.77,;-6.59,2.31,;-7.37,3.64,;-7.37,.98,;-8.91,.98,;-9.67,2.31,;-11.22,2.31,;-11.99,.98,;-11.22,-.36,;-9.67,-.36,;-11.99,-1.69,;-12.76,-3.02,;-10.65,-2.46,;-13.32,-.92,)| Show InChI InChI=1S/C29H26F3N3O3/c30-29(31,32)23-2-1-3-24(15-23)33-28(38)25-17-35-16-22(12-13-26(35)34-25)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-27(36)37/h1-3,8-13,15-19H,4-7,14H2,(H,33,38)(H,36,37)/t18-,19? | PDB
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| US Patent
| n/a | n/a | <75 | n/a | n/a | n/a | n/a | 7.4 | 25 |
KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209519
(US9271969, 7)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1cccc(OC(F)(F)F)c1 |r,wD:4.3,(11.98,-8.06,;10.65,-7.29,;10.65,-5.75,;9.32,-8.06,;7.98,-7.29,;7.98,-5.75,;6.65,-4.98,;5.32,-5.75,;5.32,-7.29,;6.65,-8.06,;3.98,-4.98,;2.65,-5.75,;1.32,-4.98,;1.32,-3.44,;2.65,-2.67,;3.98,-3.44,;-.02,-2.67,;-.02,-1.13,;-1.35,-.36,;-2.69,-1.13,;-4.15,-.65,;-5.05,-1.9,;-4.15,-3.14,;-2.69,-2.67,;-1.35,-3.44,;-6.6,-1.9,;-7.36,-3.23,;-7.36,-.56,;-8.9,-.56,;-9.67,.77,;-11.21,.77,;-11.98,2.11,;-11.21,3.44,;-9.65,3.49,;-8.88,4.82,;-9.65,6.15,;-10.42,7.49,;-8.31,6.92,;-10.98,5.38,;-8.9,2.11,)| Show InChI InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-3-1-2-20(14-25)16-34-29(39)26-18-36-17-24(12-13-27(36)35-26)23-10-8-22(9-11-23)21-6-4-19(5-7-21)15-28(37)38/h1-3,8-14,17-19,21H,4-7,15-16H2,(H,34,39)(H,37,38)/t19-,21? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209520
(US9271969, 8)Show SMILES CC(C)(C)c1ccc(CNC(=O)c2cn3cc(ccc3n2)-c2ccc(cc2)C2CC[C@H](CC(O)=O)CC2)cc1 |r,wD:30.33,(-10.45,7.08,;-11.22,5.75,;-12.76,5.75,;-9.68,5.75,;-10.45,4.41,;-11.22,3.08,;-10.45,1.75,;-8.91,1.75,;-8.14,.41,;-6.6,.41,;-5.83,-.92,;-6.6,-2.25,;-4.29,-.92,;-3.38,-2.17,;-1.92,-1.69,;-.58,-2.46,;.75,-1.69,;.75,-.15,;-.58,.62,;-1.92,-.15,;-3.38,.32,;2.09,-2.46,;2.09,-4,;3.42,-4.77,;4.75,-4,;4.75,-2.46,;3.42,-1.69,;6.09,-4.77,;7.42,-4,;8.75,-4.77,;8.75,-6.31,;10.09,-7.08,;11.42,-6.31,;12.76,-7.08,;11.42,-4.77,;7.42,-7.08,;6.09,-6.31,;-8.14,3.08,;-8.91,4.41,)| Show InChI InChI=1S/C33H37N3O3/c1-33(2,3)28-15-6-23(7-16-28)19-34-32(39)29-21-36-20-27(14-17-30(36)35-29)26-12-10-25(11-13-26)24-8-4-22(5-9-24)18-31(37)38/h6-7,10-17,20-22,24H,4-5,8-9,18-19H2,1-3H3,(H,34,39)(H,37,38)/t22-,24? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209521
(US9271969, 9)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1cc(OC(F)(F)F)ccc1F |r,wD:4.3,(12.85,-5.75,;11.51,-4.98,;11.51,-3.44,;10.18,-5.75,;8.84,-4.98,;8.84,-3.44,;7.51,-2.67,;6.18,-3.44,;6.18,-4.98,;7.51,-5.75,;4.84,-2.67,;3.51,-3.44,;2.18,-2.67,;2.18,-1.13,;3.51,-.36,;4.84,-1.13,;.84,-.36,;.84,1.18,;-.49,1.95,;-1.83,1.18,;-3.29,1.66,;-4.19,.41,;-3.29,-.83,;-1.83,-.36,;-.49,-1.13,;-5.77,.41,;-6.54,-.92,;-6.54,1.75,;-8.15,1.75,;-8.92,3.08,;-10.46,3.08,;-11.23,4.41,;-12.85,4.41,;-13.62,3.08,;-14.39,1.75,;-14.95,3.85,;-12.28,2.31,;-10.46,5.75,;-8.92,5.75,;-8.15,4.41,;-6.61,4.41,)| Show InChI InChI=1S/C30H27F4N3O4/c31-25-11-10-24(41-30(32,33)34)14-23(25)15-35-29(40)26-17-37-16-22(9-12-27(37)36-26)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-28(38)39/h5-12,14,16-19H,1-4,13,15H2,(H,35,40)(H,38,39)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209522
(US9271969, 10)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(F)c(OC(F)(F)F)c1 |r,wD:4.3,(12.85,-6.41,;11.51,-5.64,;11.51,-4.1,;10.18,-6.41,;8.84,-5.64,;8.84,-4.1,;7.51,-3.33,;6.18,-4.1,;6.18,-5.64,;7.51,-6.41,;4.84,-3.33,;3.51,-4.1,;2.18,-3.33,;2.18,-1.79,;3.51,-1.02,;4.84,-1.79,;.84,-1.02,;.84,.52,;-.49,1.29,;-1.83,.52,;-3.29,.99,;-4.19,-.25,;-3.29,-1.5,;-1.83,-1.02,;-.49,-1.79,;-5.77,-.25,;-6.54,-1.59,;-6.54,1.08,;-8.15,1.08,;-8.92,2.41,;-8.15,3.75,;-8.92,5.08,;-10.46,5.08,;-11.23,6.41,;-11.23,3.75,;-12.85,3.75,;-13.62,2.41,;-14.39,1.08,;-14.95,3.18,;-12.28,1.64,;-10.46,2.41,)| Show InChI InChI=1S/C30H27F4N3O4/c31-24-11-3-19(13-26(24)41-30(32,33)34)15-35-29(40)25-17-37-16-23(10-12-27(37)36-25)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(38)39/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,35,40)(H,38,39)/t18-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209523
(US9271969, 11)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(c(F)c1)C(F)(F)F |r,wD:4.3,(12.76,-6.41,;11.42,-5.64,;11.42,-4.1,;10.09,-6.41,;8.75,-5.64,;8.75,-4.1,;7.42,-3.33,;6.09,-4.1,;6.09,-5.64,;7.42,-6.41,;4.75,-3.33,;3.42,-4.1,;2.09,-3.33,;2.09,-1.79,;3.42,-1.02,;4.75,-1.79,;.75,-1.02,;.75,.52,;-.58,1.29,;-1.92,.52,;-3.38,.99,;-4.29,-.25,;-3.38,-1.5,;-1.92,-1.02,;-.58,-1.79,;-5.83,-.25,;-6.6,-1.59,;-6.6,1.08,;-8.14,1.08,;-8.91,2.41,;-8.14,3.75,;-8.91,5.08,;-10.45,5.08,;-11.22,3.75,;-12.76,3.75,;-10.45,2.41,;-11.22,6.41,;-10.45,7.75,;-11.99,5.08,;-12.55,7.18,)| Show InChI InChI=1S/C30H27F4N3O3/c31-25-13-19(3-11-24(25)30(32,33)34)15-35-29(40)26-17-37-16-23(10-12-27(37)36-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(38)39/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,35,40)(H,38,39)/t18-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209524
(US9271969, 12)Show SMILES COc1ccc(CNC(=O)c2cn3cc(ccc3n2)-c2ccc(cc2)C2CC[C@H](CC(O)=O)CC2)cc1 |r,wD:28.31,(-11.22,7.75,;-11.99,6.41,;-11.22,5.08,;-11.99,3.75,;-11.22,2.41,;-9.68,2.41,;-8.91,1.08,;-7.37,1.08,;-6.6,-.25,;-7.37,-1.59,;-5.06,-.25,;-4.15,-1.5,;-2.69,-1.02,;-1.35,-1.79,;-.02,-1.02,;-.02,.52,;-1.35,1.29,;-2.69,.52,;-4.15,.99,;1.32,-1.79,;1.32,-3.33,;2.65,-4.1,;3.98,-3.33,;3.98,-1.79,;2.65,-1.02,;5.32,-4.1,;6.65,-3.33,;7.98,-4.1,;7.98,-5.64,;9.32,-6.41,;10.65,-5.64,;11.99,-6.41,;10.65,-4.1,;6.65,-6.41,;5.32,-5.64,;-8.91,3.75,;-9.68,5.08,)| Show InChI InChI=1S/C30H31N3O4/c1-37-26-13-4-21(5-14-26)17-31-30(36)27-19-33-18-25(12-15-28(33)32-27)24-10-8-23(9-11-24)22-6-2-20(3-7-22)16-29(34)35/h4-5,8-15,18-20,22H,2-3,6-7,16-17H2,1H3,(H,31,36)(H,34,35)/t20-,22? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209525
(US9271969, 13)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1ccc(F)c(Cl)c1 |r,wD:4.3,(9.67,-6.41,;8.34,-5.64,;8.34,-4.1,;7.01,-6.41,;5.67,-5.64,;5.67,-4.1,;4.34,-3.33,;3.01,-4.1,;3.01,-5.64,;4.34,-6.41,;1.67,-3.33,;.34,-4.1,;-.99,-3.33,;-.99,-1.79,;.34,-1.02,;1.67,-1.79,;-2.33,-1.02,;-2.33,.52,;-3.66,1.29,;-5,.52,;-6.46,.99,;-7.36,-.25,;-6.46,-1.5,;-5,-1.02,;-3.66,-1.79,;-8.9,-.25,;-9.67,-1.59,;-9.67,1.08,;-8.9,2.41,;-9.67,3.75,;-8.9,5.08,;-7.36,5.08,;-6.59,6.41,;-6.59,3.75,;-5.05,3.75,;-7.36,2.41,)| Show InChI InChI=1S/C28H25ClFN3O3/c29-23-14-22(10-11-24(23)30)31-28(36)25-16-33-15-21(9-12-26(33)32-25)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-27(34)35/h5-12,14-18H,1-4,13H2,(H,31,36)(H,34,35)/t17-,18? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209526
(US9271969, 14)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc2OCOc2c1 |r,wD:4.3,(12.82,-6.32,;11.49,-5.55,;11.49,-4.01,;10.15,-6.32,;8.82,-5.55,;8.82,-4.01,;7.48,-3.24,;6.15,-4.01,;6.15,-5.55,;7.48,-6.32,;4.82,-3.24,;3.48,-4.01,;2.15,-3.24,;2.15,-1.7,;3.48,-.93,;4.82,-1.7,;.82,-.93,;.82,.61,;-.52,1.38,;-1.85,.61,;-3.32,1.09,;-4.22,-.16,;-3.32,-1.41,;-1.85,-.93,;-.52,-1.7,;-5.76,-.16,;-6.53,-1.49,;-6.53,1.17,;-8.07,1.17,;-8.84,2.51,;-8.07,3.84,;-8.84,5.18,;-10.38,5.18,;-11.41,6.32,;-12.82,5.69,;-12.66,4.16,;-11.15,3.84,;-10.38,2.51,)| Show InChI InChI=1S/C30H29N3O5/c34-29(35)14-19-1-4-21(5-2-19)22-6-8-23(9-7-22)24-10-12-28-32-25(17-33(28)16-24)30(36)31-15-20-3-11-26-27(13-20)38-18-37-26/h3,6-13,16-17,19,21H,1-2,4-5,14-15,18H2,(H,31,36)(H,34,35)/t19-,21? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209527
(US9271969, 15)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1ccc(Cl)c(Cl)c1 |r,wD:4.3,(9.67,-6.41,;8.34,-5.64,;8.34,-4.1,;7.01,-6.41,;5.67,-5.64,;5.67,-4.1,;4.34,-3.33,;3.01,-4.1,;3.01,-5.64,;4.34,-6.41,;1.67,-3.33,;.34,-4.1,;-.99,-3.33,;-.99,-1.79,;.34,-1.02,;1.67,-1.79,;-2.33,-1.02,;-2.33,.52,;-3.66,1.29,;-5,.52,;-6.46,.99,;-7.36,-.25,;-6.46,-1.5,;-5,-1.02,;-3.66,-1.79,;-8.9,-.25,;-9.67,-1.59,;-9.67,1.08,;-8.9,2.41,;-9.67,3.75,;-8.9,5.08,;-7.36,5.08,;-6.59,6.41,;-6.59,3.75,;-5.05,3.75,;-7.36,2.41,)| Show InChI InChI=1S/C28H25Cl2N3O3/c29-23-11-10-22(14-24(23)30)31-28(36)25-16-33-15-21(9-12-26(33)32-25)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-27(34)35/h5-12,14-18H,1-4,13H2,(H,31,36)(H,34,35)/t17-,18? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209528
(US9271969, 16)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1cccc(Cl)c1 |r,wD:4.3,(9.68,-5.75,;8.34,-4.98,;8.34,-3.44,;7.01,-5.75,;5.67,-4.98,;5.67,-3.44,;4.34,-2.67,;3.01,-3.44,;3.01,-4.98,;4.34,-5.75,;1.67,-2.67,;.34,-3.44,;-.99,-2.67,;-.99,-1.13,;.34,-.36,;1.67,-1.13,;-2.33,-.36,;-2.33,1.18,;-3.66,1.95,;-5,1.18,;-6.46,1.66,;-7.37,.41,;-6.46,-.83,;-5,-.36,;-3.66,-1.13,;-8.91,.41,;-9.68,-.92,;-9.68,1.75,;-8.91,3.08,;-9.68,4.41,;-8.91,5.75,;-7.37,5.75,;-6.6,4.41,;-5.06,4.41,;-7.37,3.08,)| Show InChI InChI=1S/C28H26ClN3O3/c29-23-2-1-3-24(15-23)30-28(35)25-17-32-16-22(12-13-26(32)31-25)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-27(33)34/h1-3,8-13,15-19H,4-7,14H2,(H,30,35)(H,33,34)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209529
(US9271969, 17)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(F)c(Cl)c1 |r,wD:4.3,(11.99,-6.41,;10.65,-5.64,;10.65,-4.1,;9.32,-6.41,;7.98,-5.64,;7.98,-4.1,;6.65,-3.33,;5.32,-4.1,;5.32,-5.64,;6.65,-6.41,;3.98,-3.33,;2.65,-4.1,;1.32,-3.33,;1.32,-1.79,;2.65,-1.02,;3.98,-1.79,;-.02,-1.02,;-.02,.52,;-1.35,1.29,;-2.69,.52,;-4.15,.99,;-5.06,-.25,;-4.15,-1.5,;-2.69,-1.02,;-1.35,-1.79,;-6.6,-.25,;-7.37,-1.59,;-7.37,1.08,;-8.91,1.08,;-9.68,2.41,;-11.22,2.41,;-11.99,3.75,;-11.22,5.08,;-11.99,6.41,;-9.68,5.08,;-8.91,6.41,;-8.91,3.75,)| Show InChI InChI=1S/C29H27ClFN3O3/c30-24-13-19(3-11-25(24)31)15-32-29(37)26-17-34-16-23(10-12-27(34)33-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(35)36/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,32,37)(H,35,36)/t18-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209530
(US9271969, 18)Show SMILES COc1ccc(OC(F)(F)F)cc1CNC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:35.39,(-5.83,5.49,;-6.6,4.16,;-8.14,4.16,;-8.91,5.49,;-10.45,5.49,;-11.22,4.16,;-12.76,4.16,;-13.84,3.07,;-14.93,1.98,;-12.76,1.98,;-14.61,4.41,;-10.45,2.83,;-8.91,2.83,;-8.14,1.49,;-6.6,1.49,;-5.83,.16,;-6.6,-1.17,;-4.29,.16,;-3.38,-1.09,;-1.92,-.61,;-.58,-1.38,;.75,-.61,;.75,.93,;-.58,1.7,;-1.92,.93,;-3.38,1.41,;2.09,-1.38,;2.09,-2.92,;3.42,-3.69,;4.75,-2.92,;4.75,-1.38,;3.42,-.61,;6.09,-3.69,;7.42,-2.92,;8.75,-3.69,;8.75,-5.23,;10.09,-6,;11.42,-5.23,;12.76,-6,;11.42,-3.69,;7.42,-6,;6.09,-5.23,)| Show InChI InChI=1S/C31H30F3N3O5/c1-41-27-12-11-25(42-31(32,33)34)15-24(27)16-35-30(40)26-18-37-17-23(10-13-28(37)36-26)22-8-6-21(7-9-22)20-4-2-19(3-5-20)14-29(38)39/h6-13,15,17-20H,2-5,14,16H2,1H3,(H,35,40)(H,38,39)/t19-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209531
(US9271969, 19)Show SMILES CC(C)c1ccc(CNC(=O)c2cn3cc(ccc3n2)-c2ccc(cc2)C2CC[C@H](CC(O)=O)CC2)cc1 |r,wD:29.32,(-10.45,7.08,;-11.22,5.75,;-12.76,5.75,;-10.45,4.41,;-8.91,4.41,;-8.14,3.08,;-8.91,1.75,;-8.14,.41,;-6.6,.41,;-5.83,-.92,;-6.6,-2.25,;-4.28,-.92,;-3.38,-2.17,;-1.92,-1.69,;-.58,-2.46,;.75,-1.69,;.75,-.15,;-.58,.62,;-1.92,-.15,;-3.38,.32,;2.09,-2.46,;2.09,-4,;3.42,-4.77,;4.75,-4,;4.75,-2.46,;3.42,-1.69,;6.09,-4.77,;7.42,-4,;8.75,-4.77,;8.75,-6.31,;10.09,-7.08,;11.42,-6.31,;12.76,-7.08,;11.42,-4.77,;7.42,-7.08,;6.09,-6.31,;-10.45,1.75,;-11.22,3.08,)| Show InChI InChI=1S/C32H35N3O3/c1-21(2)24-7-5-23(6-8-24)18-33-32(38)29-20-35-19-28(15-16-30(35)34-29)27-13-11-26(12-14-27)25-9-3-22(4-10-25)17-31(36)37/h5-8,11-16,19-22,25H,3-4,9-10,17-18H2,1-2H3,(H,33,38)(H,36,37)/t22-,25? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209532
(US9271969, 20)Show SMILES CC(C)(NC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1)c1ccc(F)cc1 |r,wD:24.27,(-9.68,-.25,;-8.91,1.08,;-10.24,.31,;-7.37,1.08,;-6.6,-.25,;-7.37,-1.59,;-5.06,-.25,;-4.15,-1.5,;-2.69,-1.02,;-1.35,-1.79,;-.02,-1.02,;-.02,.52,;-1.35,1.29,;-2.69,.52,;-4.15,.99,;1.32,-1.79,;1.32,-3.33,;2.65,-4.1,;3.98,-3.33,;3.98,-1.79,;2.65,-1.02,;5.32,-4.1,;6.65,-3.33,;7.98,-4.1,;7.98,-5.64,;9.32,-6.41,;10.65,-5.64,;11.99,-6.41,;10.65,-4.1,;6.65,-6.41,;5.32,-5.64,;-9.68,2.41,;-8.91,3.75,;-9.68,5.08,;-11.22,5.08,;-11.99,6.41,;-11.99,3.75,;-11.22,2.41,)| Show InChI InChI=1S/C31H32FN3O3/c1-31(2,25-12-14-26(32)15-13-25)34-30(38)27-19-35-18-24(11-16-28(35)33-27)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(36)37/h7-16,18-21H,3-6,17H2,1-2H3,(H,34,38)(H,36,37)/t20-,21? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209533
(US9271969, 21)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NC1(CC1)c1cc(F)ccc1F |r,wD:4.3,(11.21,-5.75,;9.88,-4.98,;9.88,-3.44,;8.55,-5.75,;7.21,-4.98,;7.21,-3.44,;5.88,-2.67,;4.55,-3.44,;4.55,-4.98,;5.88,-5.75,;3.21,-2.67,;1.88,-3.44,;.55,-2.67,;.55,-1.13,;1.88,-.36,;3.21,-1.13,;-.79,-.36,;-.79,1.18,;-2.12,1.95,;-3.46,1.18,;-4.92,1.66,;-5.82,.41,;-4.92,-.83,;-3.46,-.36,;-2.12,-1.13,;-7.36,.41,;-8.13,-.92,;-8.13,1.75,;-9.67,1.75,;-10.44,.41,;-11.21,1.75,;-8.9,3.08,;-7.36,3.08,;-6.59,4.41,;-5.05,4.41,;-7.36,5.75,;-8.9,5.75,;-9.67,4.41,;-11.21,4.41,)| Show InChI InChI=1S/C31H29F2N3O3/c32-24-10-11-26(33)25(16-24)31(13-14-31)35-30(39)27-18-36-17-23(9-12-28(36)34-27)22-7-5-21(6-8-22)20-3-1-19(2-4-20)15-29(37)38/h5-12,16-20H,1-4,13-15H2,(H,35,39)(H,37,38)/t19-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209534
(US9271969, 22)Show SMILES Cc1cccc(Cl)c1CNC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:30.34,(-10.83,2.41,;-10.06,3.75,;-10.83,5.08,;-10.06,6.41,;-8.52,6.41,;-7.75,5.08,;-6.21,5.08,;-8.52,3.75,;-7.75,2.41,;-8.52,1.08,;-7.75,-.25,;-8.52,-1.59,;-6.21,-.25,;-5.3,-1.5,;-3.84,-1.02,;-2.51,-1.79,;-1.17,-1.02,;-1.17,.52,;-2.51,1.29,;-3.84,.52,;-5.3,.99,;.16,-1.79,;.16,-3.33,;1.49,-4.1,;2.83,-3.33,;2.83,-1.79,;1.49,-1.02,;4.16,-4.1,;5.5,-3.33,;6.83,-4.1,;6.83,-5.64,;8.16,-6.41,;9.5,-5.64,;10.83,-6.41,;9.5,-4.1,;5.5,-6.41,;4.16,-5.64,)| Show InChI InChI=1S/C30H30ClN3O3/c1-19-3-2-4-26(31)25(19)16-32-30(37)27-18-34-17-24(13-14-28(34)33-27)23-11-9-22(10-12-23)21-7-5-20(6-8-21)15-29(35)36/h2-4,9-14,17-18,20-21H,5-8,15-16H2,1H3,(H,32,37)(H,35,36)/t20-,21? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209535
(US9271969, 23)Show SMILES COc1ccc(CNC(=O)c2cn3cc(ccc3n2)-c2ccc(cc2)C2CC[C@H](CC(O)=O)CC2)cc1OC |r,wD:28.31,(-12.37,6.27,;-10.83,6.27,;-10.06,4.94,;-10.83,3.61,;-10.06,2.27,;-8.52,2.27,;-7.75,.94,;-8.52,-.39,;-7.75,-1.73,;-8.52,-3.06,;-6.21,-1.73,;-5.3,-2.97,;-3.84,-2.5,;-2.51,-3.27,;-1.17,-2.5,;-1.17,-.96,;-2.51,-.19,;-3.84,-.96,;-5.3,-.48,;.16,-3.27,;.16,-4.81,;1.49,-5.58,;2.83,-4.81,;2.83,-3.27,;1.49,-2.5,;4.16,-5.58,;5.5,-4.81,;6.83,-5.58,;6.83,-7.12,;8.16,-7.89,;9.5,-7.12,;10.83,-7.89,;9.5,-5.58,;5.5,-7.89,;4.16,-7.12,;-7.75,3.61,;-8.49,4.99,;-7.72,6.32,;-8.49,7.66,)| Show InChI InChI=1S/C31H33N3O5/c1-38-27-13-5-21(15-28(27)39-2)17-32-31(37)26-19-34-18-25(12-14-29(34)33-26)24-10-8-23(9-11-24)22-6-3-20(4-7-22)16-30(35)36/h5,8-15,18-20,22H,3-4,6-7,16-17H2,1-2H3,(H,32,37)(H,35,36)/t20-,22? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209536
(US9271969, 24)Show SMILES CC(NC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1)c1ccccc1 |r,wD:23.26,(-6.2,2.41,;-7.75,2.41,;-8.52,1.08,;-7.75,-.25,;-8.52,-1.59,;-6.21,-.25,;-5.3,-1.5,;-3.84,-1.02,;-2.51,-1.79,;-1.17,-1.02,;-1.17,.52,;-2.51,1.29,;-3.84,.52,;-5.3,.99,;.16,-1.79,;.16,-3.33,;1.49,-4.1,;2.83,-3.33,;2.83,-1.79,;1.49,-1.02,;4.16,-4.1,;5.5,-3.33,;6.83,-4.1,;6.83,-5.64,;8.16,-6.41,;9.5,-5.64,;10.83,-6.41,;9.5,-4.1,;5.5,-6.41,;4.16,-5.64,;-8.52,3.75,;-7.75,5.08,;-8.52,6.41,;-10.06,6.41,;-10.83,5.08,;-10.06,3.75,)| Show InChI InChI=1S/C30H31N3O3/c1-20(22-5-3-2-4-6-22)31-30(36)27-19-33-18-26(15-16-28(33)32-27)25-13-11-24(12-14-25)23-9-7-21(8-10-23)17-29(34)35/h2-6,11-16,18-21,23H,7-10,17H2,1H3,(H,31,36)(H,34,35)/t20?,21-,23? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209537
(US9271969, 25)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1 |r,wD:4.3,(15.07,-7.08,;13.73,-6.31,;13.73,-4.77,;12.4,-7.08,;11.06,-6.31,;11.06,-4.77,;9.73,-4,;8.4,-4.77,;8.4,-6.31,;9.73,-7.08,;7.06,-4,;5.73,-4.77,;4.4,-4,;4.4,-2.46,;5.73,-1.69,;7.06,-2.46,;3.06,-1.69,;3.06,-.15,;1.73,.62,;.39,-.15,;-1.07,.32,;-1.98,-.92,;-1.07,-2.17,;.39,-1.69,;1.73,-2.46,;-3.52,-.92,;-4.29,-2.25,;-4.29,.41,;-5.83,.41,;-6.6,1.75,;-8.14,1.75,;-8.91,3.08,;-8.14,4.41,;-8.91,5.75,;-10.45,5.75,;-11.22,4.41,;-12.76,4.41,;-13.53,5.75,;-15.07,5.75,;-12.76,7.08,;-11.22,7.08,;-6.6,4.41,;-5.83,3.08,)| Show InChI InChI=1S/C35H32FN3O4/c36-29-12-16-31(17-13-29)43-30-14-3-24(4-15-30)20-37-35(42)32-22-39-21-28(11-18-33(39)38-32)27-9-7-26(8-10-27)25-5-1-23(2-6-25)19-34(40)41/h3-4,7-18,21-23,25H,1-2,5-6,19-20H2,(H,37,42)(H,40,41)/t23-,25? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209538
(US9271969, 26)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccc2OCCCOc2c1 |r,wD:4.3,(12.21,-7.42,;10.74,-6.62,;10.74,-5.08,;9.43,-7.3,;8.1,-6.53,;8.1,-4.99,;6.76,-4.22,;5.43,-4.99,;5.43,-6.53,;6.76,-7.3,;4.1,-4.22,;2.76,-4.99,;1.43,-4.22,;1.43,-2.68,;2.76,-1.91,;4.1,-2.68,;.1,-1.91,;.1,-.37,;-1.24,.4,;-2.57,-.37,;-4.04,.11,;-4.94,-1.14,;-4.04,-2.39,;-2.57,-1.91,;-1.24,-2.68,;-6.48,-1.14,;-7.25,-2.47,;-7.25,.19,;-6.48,1.53,;-7.25,2.86,;-6.48,4.19,;-7.25,5.53,;-8.79,5.53,;-9.35,6.96,;-10.83,7.42,;-12.1,6.55,;-12.21,5.01,;-11.09,3.97,;-9.56,4.19,;-8.79,2.86,)| Show InChI InChI=1S/C32H33N3O5/c36-31(37)17-21-2-5-23(6-3-21)24-7-9-25(10-8-24)26-11-13-30-34-27(20-35(30)19-26)32(38)33-18-22-4-12-28-29(16-22)40-15-1-14-39-28/h4,7-13,16,19-21,23H,1-3,5-6,14-15,17-18H2,(H,33,38)(H,36,37)/t21-,23? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209539
(US9271969, 27)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1c(F)cccc1Cl |r,wD:4.3,(12.04,-5.81,;10.57,-5.01,;10.57,-3.47,;9.26,-5.69,;7.93,-4.92,;7.93,-3.38,;6.59,-2.61,;5.26,-3.38,;5.26,-4.92,;6.59,-5.69,;3.93,-2.61,;2.59,-3.38,;1.26,-2.61,;1.26,-1.07,;2.59,-.3,;3.93,-1.07,;-.08,-.3,;-.08,1.24,;-1.41,2.01,;-2.74,1.24,;-4.21,1.72,;-5.11,.47,;-4.21,-.78,;-2.74,-.3,;-1.41,-1.07,;-6.65,.47,;-7.42,-.86,;-7.42,1.8,;-8.96,1.8,;-9.73,3.14,;-8.96,4.47,;-7.42,4.47,;-9.73,5.81,;-11.27,5.81,;-12.04,4.47,;-11.27,3.14,;-12.04,1.8,)| Show InChI InChI=1S/C29H27ClFN3O3/c30-24-2-1-3-25(31)23(24)15-32-29(37)26-17-34-16-22(12-13-27(34)33-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(35)36/h1-3,8-13,16-19H,4-7,14-15H2,(H,32,37)(H,35,36)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209540
(US9271969, 28)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1c(Cl)cccc1Cl |r,wD:4.3,(12.04,-5.81,;10.56,-5.01,;10.56,-3.47,;9.26,-5.69,;7.93,-4.92,;7.93,-3.38,;6.59,-2.61,;5.26,-3.38,;5.26,-4.92,;6.59,-5.69,;3.93,-2.61,;2.59,-3.38,;1.26,-2.61,;1.26,-1.07,;2.59,-.3,;3.93,-1.07,;-.08,-.3,;-.08,1.24,;-1.41,2.01,;-2.74,1.24,;-4.21,1.72,;-5.11,.47,;-4.21,-.78,;-2.74,-.3,;-1.41,-1.07,;-6.65,.47,;-7.42,-.86,;-7.42,1.8,;-8.96,1.8,;-9.73,3.14,;-11.27,3.14,;-12.04,1.8,;-12.04,4.47,;-11.27,5.81,;-9.73,5.81,;-8.96,4.47,;-7.42,4.47,)| Show InChI InChI=1S/C29H27Cl2N3O3/c30-24-2-1-3-25(31)23(24)15-32-29(37)26-17-34-16-22(12-13-27(34)33-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(35)36/h1-3,8-13,16-19H,4-7,14-15H2,(H,32,37)(H,35,36)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209541
(US9271969, 29)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1c(F)cccc1F |r,wD:4.3,(12.04,-5.81,;10.56,-5.01,;10.56,-3.47,;9.26,-5.69,;7.93,-4.92,;7.93,-3.38,;6.59,-2.61,;5.26,-3.38,;5.26,-4.92,;6.59,-5.69,;3.93,-2.61,;2.59,-3.38,;1.26,-2.61,;1.26,-1.07,;2.59,-.3,;3.93,-1.07,;-.08,-.3,;-.08,1.24,;-1.41,2.01,;-2.74,1.24,;-4.21,1.72,;-5.11,.47,;-4.21,-.78,;-2.74,-.3,;-1.41,-1.07,;-6.65,.47,;-7.42,-.86,;-7.42,1.8,;-8.96,1.8,;-9.73,3.14,;-11.27,3.14,;-12.04,1.8,;-12.04,4.47,;-11.27,5.81,;-9.73,5.81,;-8.96,4.47,;-7.42,4.47,)| Show InChI InChI=1S/C29H27F2N3O3/c30-24-2-1-3-25(31)23(24)15-32-29(37)26-17-34-16-22(12-13-27(34)33-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(35)36/h1-3,8-13,16-19H,4-7,14-15H2,(H,32,37)(H,35,36)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209542
(US9271969, 30)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1c(Cl)cccc1C(F)(F)F |r,wD:4.3,(12.04,-5.81,;10.56,-5.01,;10.56,-3.47,;9.26,-5.69,;7.93,-4.92,;7.93,-3.38,;6.59,-2.61,;5.26,-3.38,;5.26,-4.92,;6.59,-5.69,;3.93,-2.61,;2.59,-3.38,;1.26,-2.61,;1.26,-1.07,;2.59,-.3,;3.93,-1.07,;-.08,-.3,;-.08,1.24,;-1.41,2.01,;-2.74,1.24,;-4.21,1.72,;-5.11,.47,;-4.21,-.78,;-2.74,-.3,;-1.41,-1.07,;-6.65,.47,;-7.42,-.86,;-7.42,1.8,;-8.96,1.8,;-9.73,3.14,;-8.96,4.47,;-7.42,4.47,;-9.73,5.81,;-11.27,5.81,;-12.04,4.47,;-11.27,3.14,;-12.04,1.8,;-12.81,.47,;-10.71,1.03,;-13.38,2.57,)| Show InChI InChI=1S/C30H27ClF3N3O3/c31-25-3-1-2-24(30(32,33)34)23(25)15-35-29(40)26-17-37-16-22(12-13-27(37)36-26)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-28(38)39/h1-3,8-13,16-19H,4-7,14-15H2,(H,35,40)(H,38,39)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209543
(US9271969, 31)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1ccccc1 |r,wD:4.3,(11.99,-5.75,;10.65,-4.98,;10.65,-3.44,;9.32,-5.75,;7.98,-4.98,;7.98,-3.44,;6.65,-2.67,;5.32,-3.44,;5.32,-4.98,;6.65,-5.75,;3.98,-2.67,;2.65,-3.44,;1.32,-2.67,;1.32,-1.13,;2.65,-.36,;3.98,-1.13,;-.02,-.36,;-.02,1.18,;-1.35,1.95,;-2.69,1.18,;-4.15,1.66,;-5.06,.41,;-4.15,-.83,;-2.69,-.36,;-1.35,-1.13,;-6.6,.41,;-7.37,-.92,;-7.37,1.75,;-8.91,1.75,;-9.68,3.08,;-8.91,4.41,;-9.68,5.75,;-11.22,5.75,;-11.99,4.41,;-11.22,3.08,)| Show InChI InChI=1S/C29H29N3O3/c33-28(34)16-20-6-8-22(9-7-20)23-10-12-24(13-11-23)25-14-15-27-31-26(19-32(27)18-25)29(35)30-17-21-4-2-1-3-5-21/h1-5,10-15,18-20,22H,6-9,16-17H2,(H,30,35)(H,33,34)/t20-,22? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209544
(US9271969, 32)Show SMILES Cc1ccccc1NC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:28.32,(-8.9,5.08,;-9.67,3.75,;-11.21,3.75,;-11.98,2.41,;-11.21,1.08,;-9.67,1.08,;-8.9,2.41,;-7.36,2.41,;-6.59,1.08,;-7.36,-.25,;-5.06,1.08,;-4.15,-.17,;-2.69,.31,;-1.35,-.46,;-.02,.31,;-.02,1.85,;-1.35,2.62,;-2.69,1.85,;-4.15,2.33,;1.32,-.46,;1.32,-2,;2.65,-2.77,;3.98,-2,;3.98,-.46,;2.65,.31,;5.32,-2.77,;6.65,-2,;7.98,-2.77,;7.98,-4.31,;9.32,-5.08,;10.65,-4.31,;11.98,-5.08,;10.65,-2.77,;6.65,-5.08,;5.32,-4.31,)| Show InChI InChI=1S/C29H29N3O3/c1-19-4-2-3-5-25(19)31-29(35)26-18-32-17-24(14-15-27(32)30-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-28(33)34/h2-5,10-15,17-18,20-21H,6-9,16H2,1H3,(H,31,35)(H,33,34)/t20-,21? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209545
(US9271969, 33)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1ccc(F)cc1C(F)(F)F |r,wD:4.3,(12.75,-5.95,;11.42,-5.18,;11.42,-3.64,;10.09,-5.95,;8.75,-5.18,;8.75,-3.64,;7.42,-2.87,;6.09,-3.64,;6.09,-5.18,;7.42,-5.95,;4.75,-2.87,;3.42,-3.64,;2.09,-2.87,;2.09,-1.33,;3.42,-.56,;4.75,-1.33,;.75,-.56,;.75,.98,;-.58,1.75,;-1.92,.98,;-3.38,1.46,;-4.28,.21,;-3.38,-1.03,;-1.92,-.56,;-.58,-1.33,;-5.82,.21,;-6.59,-1.12,;-6.59,1.55,;-8.13,1.55,;-8.9,.21,;-10.44,.21,;-11.21,1.55,;-12.75,1.55,;-10.44,2.88,;-8.83,3.01,;-8.06,4.34,;-7.29,5.67,;-9.4,5.11,;-6.73,3.57,)| Show InChI InChI=1S/C29H25F4N3O3/c30-22-10-11-24(23(14-22)29(31,32)33)35-28(39)25-16-36-15-21(9-12-26(36)34-25)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-27(37)38/h5-12,14-18H,1-4,13H2,(H,35,39)(H,37,38)/t17-,18? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209546
(US9271969, 34)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1ccccc1C(F)(F)F |r,wD:4.3,(11.99,-5.95,;10.65,-5.18,;10.65,-3.64,;9.32,-5.95,;7.98,-5.18,;7.98,-3.64,;6.65,-2.87,;5.32,-3.64,;5.32,-5.18,;6.65,-5.95,;3.98,-2.87,;2.65,-3.64,;1.32,-2.87,;1.32,-1.33,;2.65,-.56,;3.98,-1.33,;-.02,-.56,;-.02,.98,;-1.35,1.75,;-2.69,.98,;-4.15,1.46,;-5.06,.21,;-4.15,-1.03,;-2.69,-.56,;-1.35,-1.33,;-6.6,.21,;-7.37,-1.12,;-7.37,1.55,;-8.91,1.55,;-9.68,.21,;-11.22,.21,;-11.99,1.55,;-11.22,2.88,;-9.6,3.01,;-8.83,4.34,;-8.06,5.67,;-10.17,5.11,;-7.5,3.57,)| Show InChI InChI=1S/C29H26F3N3O3/c30-29(31,32)23-3-1-2-4-24(23)34-28(38)25-17-35-16-22(13-14-26(35)33-25)21-11-9-20(10-12-21)19-7-5-18(6-8-19)15-27(36)37/h1-4,9-14,16-19H,5-8,15H2,(H,34,38)(H,36,37)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209547
(US9271969, 35)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1ccccc1F |r,wD:4.3,(11.99,-5.08,;10.65,-4.31,;10.65,-2.77,;9.32,-5.08,;7.98,-4.31,;7.98,-2.77,;6.65,-2,;5.32,-2.77,;5.32,-4.31,;6.65,-5.08,;3.98,-2,;2.65,-2.77,;1.32,-2,;1.32,-.46,;2.65,.31,;3.98,-.46,;-.02,.31,;-.02,1.85,;-1.35,2.62,;-2.69,1.85,;-4.15,2.33,;-5.06,1.08,;-4.15,-.17,;-2.69,.31,;-1.35,-.46,;-6.6,1.08,;-7.37,-.25,;-7.37,2.41,;-8.91,2.41,;-9.68,1.08,;-11.22,1.08,;-11.99,2.41,;-11.22,3.75,;-9.68,3.75,;-8.91,5.08,)| Show InChI InChI=1S/C28H26FN3O3/c29-23-3-1-2-4-24(23)31-28(35)25-17-32-16-22(13-14-26(32)30-25)21-11-9-20(10-12-21)19-7-5-18(6-8-19)15-27(33)34/h1-4,9-14,16-19H,5-8,15H2,(H,31,35)(H,33,34)/t18-,19? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209548
(US9271969, 36)Show SMILES COc1ccccc1NC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:29.33,(-9.6,5.73,;-8.83,4.39,;-9.6,3.06,;-11.22,2.94,;-11.99,1.6,;-11.22,.27,;-9.68,.27,;-8.91,1.6,;-7.37,1.6,;-6.6,.27,;-7.37,-1.07,;-5.06,.27,;-4.15,-.98,;-2.69,-.5,;-1.35,-1.27,;-.02,-.5,;-.02,1.04,;-1.35,1.81,;-2.69,1.04,;-4.15,1.51,;1.32,-1.27,;1.32,-2.81,;2.65,-3.58,;3.98,-2.81,;3.98,-1.27,;2.65,-.5,;5.32,-3.58,;6.65,-2.81,;7.98,-3.58,;7.98,-5.12,;9.32,-5.89,;10.65,-5.12,;11.99,-5.89,;10.65,-3.58,;6.65,-5.89,;5.32,-5.12,)| Show InChI InChI=1S/C29H29N3O4/c1-36-26-5-3-2-4-24(26)31-29(35)25-18-32-17-23(14-15-27(32)30-25)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-28(33)34/h2-5,10-15,17-20H,6-9,16H2,1H3,(H,31,35)(H,33,34)/t19-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209549
(US9271969, 37)Show SMILES Cc1ccccc1CNC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:29.33,(-11.99,1.75,;-11.22,3.08,;-11.99,4.41,;-11.22,5.75,;-9.68,5.75,;-8.91,4.41,;-9.68,3.08,;-8.91,1.75,;-7.37,1.75,;-6.6,.41,;-7.37,-.92,;-5.06,.41,;-4.15,-.83,;-2.69,-.36,;-1.35,-1.13,;-.02,-.36,;-.02,1.18,;-1.35,1.95,;-2.69,1.18,;-4.15,1.66,;1.32,-1.13,;1.32,-2.67,;2.65,-3.44,;3.98,-2.67,;3.98,-1.13,;2.65,-.36,;5.32,-3.44,;6.65,-2.67,;7.98,-3.44,;7.98,-4.98,;9.32,-5.75,;10.65,-4.98,;11.99,-5.75,;10.65,-3.44,;6.65,-5.75,;5.32,-4.98,)| Show InChI InChI=1S/C30H31N3O3/c1-20-4-2-3-5-25(20)17-31-30(36)27-19-33-18-26(14-15-28(33)32-27)24-12-10-23(11-13-24)22-8-6-21(7-9-22)16-29(34)35/h2-5,10-15,18-19,21-22H,6-9,16-17H2,1H3,(H,31,36)(H,34,35)/t21-,22? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209550
(US9271969, 38)Show SMILES Cc1cccc(C)c1NC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:29.33,(-8.91,-.25,;-9.68,1.08,;-11.22,1.08,;-11.99,2.41,;-11.22,3.75,;-9.68,3.75,;-8.91,5.08,;-8.91,2.41,;-7.37,2.41,;-6.6,1.08,;-7.37,-.25,;-5.06,1.08,;-4.15,-.17,;-2.69,.31,;-1.35,-.46,;-.02,.31,;-.02,1.85,;-1.35,2.62,;-2.69,1.85,;-4.15,2.33,;1.32,-.46,;1.32,-2,;2.65,-2.77,;3.98,-2,;3.98,-.46,;2.65,.31,;5.32,-2.77,;6.65,-2,;7.98,-2.77,;7.98,-4.31,;9.32,-5.08,;10.65,-4.31,;11.99,-5.08,;10.65,-2.77,;6.65,-5.08,;5.32,-4.31,)| Show InChI InChI=1S/C30H31N3O3/c1-19-4-3-5-20(2)29(19)32-30(36)26-18-33-17-25(14-15-27(33)31-26)24-12-10-23(11-13-24)22-8-6-21(7-9-22)16-28(34)35/h3-5,10-15,17-18,21-22H,6-9,16H2,1-2H3,(H,32,36)(H,34,35)/t21-,22? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209551
(US9271969, 39)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1cc(F)ccc1F |r,wD:4.3,(11.99,-5.08,;10.65,-4.31,;10.65,-2.77,;9.32,-5.08,;7.98,-4.31,;7.98,-2.77,;6.65,-2,;5.32,-2.77,;5.32,-4.31,;6.65,-5.08,;3.98,-2,;2.65,-2.77,;1.32,-2,;1.32,-.46,;2.65,.31,;3.98,-.46,;-.02,.31,;-.02,1.85,;-1.35,2.62,;-2.69,1.85,;-4.15,2.33,;-5.06,1.08,;-4.15,-.17,;-2.69,.31,;-1.35,-.46,;-6.6,1.08,;-7.37,-.25,;-7.37,2.41,;-8.91,2.41,;-9.68,1.08,;-11.22,1.08,;-11.99,-.25,;-11.99,2.41,;-11.22,3.75,;-9.68,3.75,;-8.91,5.08,)| Show InChI InChI=1S/C28H25F2N3O3/c29-22-10-11-23(30)24(14-22)32-28(36)25-16-33-15-21(9-12-26(33)31-25)20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-27(34)35/h5-12,14-18H,1-4,13H2,(H,32,36)(H,34,35)/t17-,18? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209552
(US9271969, 40)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)Nc1cc(F)c(F)c(F)c1 |r,wD:4.3,(12.75,-5.08,;11.42,-4.31,;11.42,-2.77,;10.09,-5.08,;8.75,-4.31,;8.75,-2.77,;7.42,-2,;6.09,-2.77,;6.09,-4.31,;7.42,-5.08,;4.75,-2,;3.42,-2.77,;2.09,-2,;2.09,-.46,;3.42,.31,;4.75,-.46,;.75,.31,;.75,1.85,;-.58,2.62,;-1.92,1.85,;-3.38,2.33,;-4.29,1.08,;-3.38,-.17,;-1.92,.31,;-.58,-.46,;-5.83,1.08,;-6.59,-.25,;-6.59,2.41,;-8.14,2.41,;-8.91,3.75,;-10.45,3.75,;-11.22,5.08,;-11.22,2.41,;-12.75,2.41,;-10.45,1.08,;-11.22,-.25,;-8.91,1.08,)| Show InChI InChI=1S/C28H24F3N3O3/c29-22-12-21(13-23(30)27(22)31)32-28(37)24-15-34-14-20(9-10-25(34)33-24)19-7-5-18(6-8-19)17-3-1-16(2-4-17)11-26(35)36/h5-10,12-17H,1-4,11H2,(H,32,37)(H,35,36)/t16-,17? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209553
(US9271969, 41)Show SMILES COc1ccccc1CNC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:30.34,(-11.22,.41,;-11.99,1.75,;-11.22,3.08,;-11.99,4.41,;-11.22,5.75,;-9.68,5.75,;-8.91,4.41,;-9.68,3.08,;-8.91,1.75,;-7.37,1.75,;-6.6,.41,;-7.37,-.92,;-5.06,.41,;-4.15,-.83,;-2.69,-.36,;-1.35,-1.13,;-.02,-.36,;-.02,1.18,;-1.35,1.95,;-2.69,1.18,;-4.15,1.66,;1.32,-1.13,;1.32,-2.67,;2.65,-3.44,;3.98,-2.67,;3.98,-1.13,;2.65,-.36,;5.32,-3.44,;6.65,-2.67,;7.98,-3.44,;7.98,-4.98,;9.32,-5.75,;10.65,-4.98,;11.99,-5.75,;10.65,-3.44,;6.65,-5.75,;5.32,-4.98,)| Show InChI InChI=1S/C30H31N3O4/c1-37-27-5-3-2-4-24(27)17-31-30(36)26-19-33-18-25(14-15-28(33)32-26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)16-29(34)35/h2-5,10-15,18-21H,6-9,16-17H2,1H3,(H,31,36)(H,34,35)/t20-,21? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209554
(US9271969, 42)Show SMILES OC(=O)C[C@H]1CCC(CC1)c1ccc(cc1)-c1ccc2nc(cn2c1)C(=O)NCc1c(F)cc(Cl)cc1F |r,wD:4.3,(11.99,-6.41,;10.65,-5.64,;10.65,-4.1,;9.32,-6.41,;7.98,-5.64,;7.98,-4.1,;6.65,-3.33,;5.32,-4.1,;5.32,-5.64,;6.65,-6.41,;3.98,-3.33,;2.65,-4.1,;1.32,-3.33,;1.32,-1.79,;2.65,-1.02,;3.98,-1.79,;-.02,-1.02,;-.02,.52,;-1.35,1.29,;-2.69,.52,;-4.15,.99,;-5.06,-.25,;-4.15,-1.5,;-2.69,-1.02,;-1.35,-1.79,;-6.6,-.25,;-7.37,-1.59,;-7.37,1.08,;-8.91,1.08,;-9.68,2.41,;-11.22,2.41,;-11.99,1.08,;-11.99,3.75,;-11.22,5.08,;-11.99,6.41,;-9.68,5.08,;-8.91,3.75,;-7.37,3.75,)| Show InChI InChI=1S/C29H26ClF2N3O3/c30-22-12-24(31)23(25(32)13-22)14-33-29(38)26-16-35-15-21(9-10-27(35)34-26)20-7-5-19(6-8-20)18-3-1-17(2-4-18)11-28(36)37/h5-10,12-13,15-18H,1-4,11,14H2,(H,33,38)(H,36,37)/t17-,18? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209555
(US9271969, 43)Show SMILES Cc1cc(Cl)cc(Cl)c1CNC(=O)c1cn2cc(ccc2n1)-c1ccc(cc1)C1CC[C@H](CC(O)=O)CC1 |r,wD:31.35,(-7.37,3.75,;-8.91,3.75,;-9.68,5.08,;-11.22,5.08,;-11.99,6.41,;-11.99,3.75,;-11.22,2.41,;-11.99,1.08,;-9.68,2.41,;-8.91,1.08,;-7.37,1.08,;-6.6,-.25,;-7.37,-1.59,;-5.06,-.25,;-4.15,-1.5,;-2.69,-1.02,;-1.35,-1.79,;-.02,-1.02,;-.02,.52,;-1.35,1.29,;-2.69,.52,;-4.15,.99,;1.32,-1.79,;1.32,-3.33,;2.65,-4.1,;3.98,-3.33,;3.98,-1.79,;2.65,-1.02,;5.32,-4.1,;6.65,-3.33,;7.98,-4.1,;7.98,-5.64,;9.32,-6.41,;10.65,-5.64,;11.99,-6.41,;10.65,-4.1,;6.65,-6.41,;5.32,-5.64,)| Show InChI InChI=1S/C30H29Cl2N3O3/c1-18-12-24(31)14-26(32)25(18)15-33-30(38)27-17-35-16-23(10-11-28(35)34-27)22-8-6-21(7-9-22)20-4-2-19(3-5-20)13-29(36)37/h6-12,14,16-17,19-20H,2-5,13,15H2,1H3,(H,33,38)(H,36,37)/t19-,20? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
Diacylglycerol O-acyltransferase 1
(Homo sapiens (Human)) | BDBM209556
(US9271969, 44)Show SMILES Cc1cc(C)c(CNC(=O)c2cn3cc(ccc3n2)-c2ccc(cc2)C2CC[C@H](CC(O)=O)CC2)c(C)c1 |r,wD:28.31,(-11.99,6.41,;-11.22,5.08,;-11.99,3.75,;-11.22,2.41,;-11.99,1.08,;-9.68,2.41,;-8.91,1.08,;-7.37,1.08,;-6.6,-.25,;-7.37,-1.59,;-5.06,-.25,;-4.15,-1.5,;-2.69,-1.02,;-1.35,-1.79,;-.02,-1.02,;-.02,.52,;-1.35,1.29,;-2.69,.52,;-4.15,.99,;1.32,-1.79,;1.32,-3.33,;2.65,-4.1,;3.98,-3.33,;3.98,-1.79,;2.65,-1.02,;5.32,-4.1,;6.65,-3.33,;7.98,-4.1,;7.98,-5.64,;9.32,-6.41,;10.65,-5.64,;11.99,-6.41,;10.65,-4.1,;6.65,-6.41,;5.32,-5.64,;-8.91,3.75,;-7.37,3.75,;-9.68,5.08,)| Show InChI InChI=1S/C32H35N3O3/c1-20-14-21(2)28(22(3)15-20)17-33-32(38)29-19-35-18-27(12-13-30(35)34-29)26-10-8-25(9-11-26)24-6-4-23(5-7-24)16-31(36)37/h8-15,18-19,23-24H,4-7,16-17H2,1-3H3,(H,33,38)(H,36,37)/t23-,24? | PDB
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KAINOS MEDICINE, INC.
US Patent
| Assay Description
Assay buffer [20 mM HEPES (pH 7.4), 100 mM MgCl2 and 0.04% bovine serum albumin (BSA)] containing 500 uM of enzyme substrate (didecanoyl glycerol) ... |
US Patent US9271969 (2016)
BindingDB Entry DOI: 10.7270/Q2057DS8 |
More data for this
Ligand-Target Pair | |
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