Found 92 hits with Last Name = 'troiani' and Initial = 's' 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 |
|---|
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040551
(CHEMBL3361184)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(37.31,-57.24,;35.98,-58.01,;35.98,-59.55,;34.65,-57.24,;33.31,-58.01,;31.98,-57.24,;31.98,-55.7,;30.64,-54.93,;30.64,-53.39,;29.31,-52.62,;27.98,-53.39,;26.64,-52.62,;25.31,-53.39,;25.31,-54.93,;23.97,-55.7,;23.97,-57.24,;22.64,-58.01,;21.31,-57.24,;21.31,-55.7,;22.64,-54.93,;26.64,-51.08,;27.98,-50.31,;29.31,-51.08,;27.98,-48.77,;26.64,-48,;26.64,-46.46,;27.98,-45.69,;29.31,-46.46,;29.31,-48,;33.31,-54.93,;34.65,-55.7,)| Show InChI InChI=1S/C25H28N4O2/c30-24(31)21-13-11-19(12-14-21)17-27-25-28-22(20-9-5-2-6-10-20)15-23(29-25)26-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,30,31)(H2,26,27,28,29)/t19-,21- | PDB
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| Article
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040550
(CHEMBL3361185)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(Nc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(59.29,-56.65,;57.96,-57.42,;57.96,-58.96,;56.63,-56.65,;55.29,-57.42,;53.96,-56.65,;53.96,-55.11,;52.62,-54.34,;51.29,-55.11,;49.96,-54.34,;49.96,-52.8,;48.62,-52.03,;48.62,-50.49,;49.96,-49.72,;49.96,-48.18,;51.29,-47.41,;52.62,-48.18,;52.62,-49.72,;51.29,-50.49,;47.29,-52.8,;47.29,-54.34,;48.62,-55.11,;45.95,-55.11,;45.95,-56.65,;44.62,-57.42,;43.29,-56.65,;43.29,-55.11,;44.62,-54.34,;55.29,-54.34,;56.63,-55.11,)| Show InChI InChI=1S/C24H26N4O2/c29-23(30)19-13-11-17(12-14-19)16-25-24-27-21(18-7-3-1-4-8-18)15-22(28-24)26-20-9-5-2-6-10-20/h1-10,15,17,19H,11-14,16H2,(H,29,30)(H2,25,26,27,28)/t17-,19- | PDB
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| CHEMBL
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| Article
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| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040513
(CHEMBL3361210)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2F)CC1 |r,wU:3.2,wD:6.6,(46.52,-53.26,;47.86,-54.03,;47.86,-55.57,;49.2,-53.26,;49.2,-51.72,;50.53,-50.95,;51.86,-51.72,;53.2,-50.95,;54.53,-51.72,;55.86,-50.95,;55.86,-49.41,;57.2,-48.64,;57.2,-47.1,;55.86,-46.33,;55.86,-44.79,;54.53,-44.02,;54.53,-42.48,;55.86,-41.71,;57.2,-42.48,;57.2,-44.02,;58.53,-49.41,;58.53,-50.95,;57.2,-51.72,;59.86,-51.72,;59.86,-53.26,;61.2,-54.03,;62.53,-53.26,;62.53,-51.72,;61.2,-50.95,;61.2,-49.41,;51.86,-53.26,;50.53,-54.03,)| Show InChI InChI=1S/C25H28FN5O/c26-21-9-5-4-8-20(21)22-14-23(28-15-17-6-2-1-3-7-17)31-25(30-22)29-16-18-10-12-19(13-11-18)24(27)32/h1-9,14,18-19H,10-13,15-16H2,(H2,27,32)(H2,28,29,30,31)/t18-,19- | PDB
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| n/a | n/a | 46 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040506
(CHEMBL3361216)Show SMILES CC(=O)Nc1ccc(cc1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1 |r,wU:28.33,wD:25.26,(48.05,-32.43,;49.39,-31.66,;49.39,-30.12,;50.72,-32.43,;52.05,-31.66,;53.38,-32.43,;54.72,-31.66,;54.72,-30.12,;53.38,-29.35,;52.05,-30.12,;56.05,-29.35,;56.05,-27.81,;57.39,-27.04,;57.39,-25.5,;58.72,-24.73,;58.72,-23.19,;57.39,-22.42,;57.39,-20.88,;58.72,-20.11,;60.05,-20.88,;60.05,-22.42,;58.72,-27.81,;58.72,-29.35,;60.05,-30.12,;61.38,-29.35,;62.72,-30.12,;62.72,-31.66,;64.06,-32.43,;65.38,-31.66,;65.38,-30.12,;64.06,-29.35,;66.72,-32.43,;68.06,-31.66,;66.72,-33.97,;57.39,-30.12,)| Show InChI InChI=1S/C27H32N6O2/c1-18(34)31-23-13-11-21(12-14-23)24-15-25(29-16-19-5-3-2-4-6-19)33-27(32-24)30-17-20-7-9-22(10-8-20)26(28)35/h2-6,11-15,20,22H,7-10,16-17H2,1H3,(H2,28,35)(H,31,34)(H2,29,30,32,33)/t20-,22- | PDB
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PC cid
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| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040557
(CHEMBL3361178)Show SMILES Nc1ccc(cc1[N+]([O-])=O)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:20.24,wD:17.17,(23.21,-28.81,;24.55,-28.04,;24.55,-26.5,;25.88,-25.73,;27.22,-26.5,;27.22,-28.04,;25.88,-28.81,;25.88,-30.35,;27.22,-31.12,;24.55,-31.12,;28.55,-25.73,;28.55,-24.19,;29.89,-23.42,;31.21,-24.19,;31.21,-25.73,;32.55,-26.5,;33.89,-25.73,;35.22,-26.5,;35.22,-28.04,;36.55,-28.81,;37.89,-28.04,;37.89,-26.5,;36.55,-25.73,;39.22,-28.81,;40.55,-28.04,;39.22,-30.35,;29.89,-26.5,;29.89,-21.88,;28.55,-21.11,;28.55,-19.57,;29.89,-18.8,;31.21,-19.57,;31.21,-21.11,)| Show InChI InChI=1S/C24H25N5O4/c25-19-11-10-18(12-22(19)29(32)33)21-13-20(16-4-2-1-3-5-16)27-24(28-21)26-14-15-6-8-17(9-7-15)23(30)31/h1-5,10-13,15,17H,6-9,14,25H2,(H,30,31)(H,26,27,28)/t15-,17- | PDB
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| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040499
(CHEMBL3361223)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2cc3ccccc3o2)CC1 |r,wU:3.2,wD:6.6,(30.81,-47.63,;31.58,-48.97,;33.12,-48.97,;30.81,-50.31,;31.58,-51.63,;30.81,-52.97,;29.27,-52.97,;28.5,-54.3,;29.27,-55.64,;28.5,-56.97,;26.96,-56.97,;26.19,-58.31,;24.65,-58.31,;23.88,-56.97,;22.34,-56.97,;21.57,-58.31,;20.03,-58.31,;19.26,-56.97,;20.03,-55.64,;21.57,-55.64,;26.96,-59.64,;28.5,-59.64,;29.27,-58.31,;29.27,-60.97,;28.64,-62.38,;29.79,-63.41,;29.79,-64.95,;31.12,-65.72,;32.46,-64.95,;32.46,-63.41,;31.12,-62.64,;30.8,-61.13,;28.5,-51.63,;29.27,-50.31,)| Show InChI InChI=1S/C27H29N5O2/c28-26(33)20-12-10-19(11-13-20)17-30-27-31-22(24-14-21-8-4-5-9-23(21)34-24)15-25(32-27)29-16-18-6-2-1-3-7-18/h1-9,14-15,19-20H,10-13,16-17H2,(H2,28,33)(H2,29,30,31,32)/t19-,20- | PDB
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| CHEMBL
PC cid
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| n/a | n/a | 61 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040498
(CHEMBL3361224)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc3[nH]ncc3c2)CC1 |r,wU:3.2,wD:6.6,(43.88,-48.16,;45.2,-48.93,;46.54,-48.16,;45.2,-50.47,;46.54,-51.24,;46.54,-52.78,;45.2,-53.55,;45.2,-55.09,;43.88,-55.86,;43.88,-57.4,;45.2,-58.17,;45.2,-59.71,;46.54,-60.48,;47.88,-59.71,;49.21,-60.48,;50.54,-59.71,;51.88,-60.48,;51.88,-62.02,;50.54,-62.79,;49.21,-62.02,;43.88,-60.48,;42.54,-59.71,;42.54,-58.17,;41.21,-60.48,;41.21,-62.02,;39.87,-62.79,;38.54,-62.02,;37.07,-62.5,;36.17,-61.25,;37.07,-60,;38.54,-60.48,;39.87,-59.71,;43.88,-52.78,;43.88,-51.24,)| | PDB
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PC cid
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| Article
PubMed
| n/a | n/a | 71 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040497
(CHEMBL3361225)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2csc3ccccc23)CC1 |r,wU:3.2,wD:6.6,(13.19,-.21,;13.89,-1.59,;15.43,-1.66,;13.12,-2.92,;13.89,-4.25,;13.12,-5.59,;11.58,-5.59,;10.81,-6.92,;11.58,-8.26,;10.81,-9.59,;9.27,-9.59,;8.5,-10.92,;6.96,-10.92,;6.19,-9.59,;4.64,-9.51,;3.81,-10.8,;2.27,-10.72,;1.57,-9.34,;2.41,-8.05,;3.95,-8.14,;9.27,-12.26,;10.81,-12.26,;11.58,-10.92,;11.58,-13.59,;10.95,-14.99,;12.09,-16.03,;13.43,-15.26,;14.89,-15.74,;16.04,-14.7,;15.71,-13.2,;14.25,-12.72,;13.11,-13.75,;10.81,-4.25,;11.58,-2.92,)| Show InChI InChI=1S/C27H29N5OS/c28-26(33)20-12-10-19(11-13-20)16-30-27-31-23(22-17-34-24-9-5-4-8-21(22)24)14-25(32-27)29-15-18-6-2-1-3-7-18/h1-9,14,17,19-20H,10-13,15-16H2,(H2,28,33)(H2,29,30,31,32)/t19-,20- | PDB
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PC cid
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UniChem
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| Article
PubMed
| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040496
(CHEMBL3361226)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc3[nH]ccc3c2)CC1 |r,wU:3.2,wD:6.6,(30.16,-3.1,;31.49,-3.87,;32.82,-3.1,;31.49,-5.41,;32.82,-6.18,;32.82,-7.72,;31.49,-8.49,;31.49,-10.03,;30.16,-10.8,;30.16,-12.34,;31.49,-13.11,;31.49,-14.65,;32.82,-15.42,;34.16,-14.65,;35.49,-15.42,;36.82,-14.65,;38.16,-15.42,;38.16,-16.96,;36.82,-17.73,;35.49,-16.96,;30.16,-15.42,;28.82,-14.65,;28.82,-13.11,;27.49,-15.42,;27.49,-16.96,;26.16,-17.73,;24.82,-16.96,;23.35,-17.43,;22.45,-16.19,;23.35,-14.94,;24.82,-15.42,;26.16,-14.65,;30.16,-7.72,;30.16,-6.18,)| | PDB
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| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040512
(CHEMBL3361211)Show SMILES CC(=O)c1cccc(c1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1 |r,wU:27.32,wD:24.25,(5.06,-16.93,;6.39,-16.16,;7.73,-16.93,;6.39,-14.62,;5.06,-13.85,;5.06,-12.31,;6.39,-11.54,;7.73,-12.31,;7.73,-13.85,;9.06,-11.54,;9.06,-10,;10.39,-9.23,;10.39,-7.69,;11.72,-6.92,;11.72,-5.38,;10.39,-4.61,;10.39,-3.07,;11.72,-2.3,;13.06,-3.07,;13.06,-4.61,;11.72,-10,;11.72,-11.54,;13.06,-12.31,;14.39,-11.54,;15.73,-12.31,;15.73,-13.85,;17.06,-14.62,;18.4,-13.85,;18.4,-12.31,;17.06,-11.54,;19.73,-14.62,;21.06,-13.85,;19.73,-16.16,;10.39,-12.31,)| Show InChI InChI=1S/C27H31N5O2/c1-18(33)22-8-5-9-23(14-22)24-15-25(29-16-19-6-3-2-4-7-19)32-27(31-24)30-17-20-10-12-21(13-11-20)26(28)34/h2-9,14-15,20-21H,10-13,16-17H2,1H3,(H2,28,34)(H2,29,30,31,32)/t20-,21- | PDB
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| n/a | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040505
(CHEMBL3361217)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc(CO)cc2)CC1 |r,wU:3.2,wD:6.6,(19.85,-50.08,;18.51,-50.85,;18.51,-52.39,;17.19,-50.08,;15.85,-50.85,;14.51,-50.08,;14.51,-48.54,;13.18,-47.77,;13.18,-46.23,;11.85,-45.46,;10.51,-46.23,;9.18,-45.46,;7.85,-46.23,;7.85,-47.77,;6.51,-48.54,;6.51,-50.08,;5.18,-50.85,;3.85,-50.08,;3.85,-48.54,;5.18,-47.77,;9.18,-43.92,;10.51,-43.15,;11.85,-43.92,;10.51,-41.61,;9.18,-40.84,;9.18,-39.3,;10.51,-38.53,;10.51,-36.99,;11.85,-36.22,;11.85,-39.3,;11.85,-40.84,;15.85,-47.77,;17.19,-48.54,)| Show InChI InChI=1S/C26H31N5O2/c27-25(33)22-12-6-19(7-13-22)16-29-26-30-23(21-10-8-20(17-32)9-11-21)14-24(31-26)28-15-18-4-2-1-3-5-18/h1-5,8-11,14,19,22,32H,6-7,12-13,15-17H2,(H2,27,33)(H2,28,29,30,31)/t19-,22- | PDB
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PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040504
(CHEMBL3361218)Show SMILES CC(=O)c1ccc(cc1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1 |r,wU:27.32,wD:24.25,(22.43,-51.31,;23.76,-52.08,;23.76,-53.62,;25.1,-51.31,;26.44,-52.08,;27.76,-51.31,;27.76,-49.77,;26.44,-49,;25.1,-49.77,;29.1,-49,;29.1,-47.46,;30.43,-46.69,;30.43,-45.15,;31.77,-44.38,;31.77,-42.84,;30.43,-42.07,;30.43,-40.53,;31.77,-39.76,;33.1,-40.53,;33.1,-42.07,;31.77,-47.46,;31.77,-49,;33.1,-49.77,;34.44,-49,;35.77,-49.77,;35.77,-51.31,;37.1,-52.08,;38.43,-51.31,;38.43,-49.77,;37.1,-49,;39.77,-52.08,;41.1,-51.31,;39.77,-53.62,;30.43,-49.77,)| Show InChI InChI=1S/C27H31N5O2/c1-18(33)21-11-13-22(14-12-21)24-15-25(29-16-19-5-3-2-4-6-19)32-27(31-24)30-17-20-7-9-23(10-8-20)26(28)34/h2-6,11-15,20,23H,7-10,16-17H2,1H3,(H2,28,34)(H2,29,30,31,32)/t20-,23- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040511
(CHEMBL3361212)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2cccc(O)c2)CC1 |r,wU:3.2,wD:6.6,(37.46,-13.19,;36.12,-13.96,;36.12,-15.5,;34.78,-13.19,;33.45,-13.96,;32.12,-13.19,;32.12,-11.65,;30.79,-10.88,;30.79,-9.34,;29.45,-8.57,;28.12,-9.34,;26.78,-8.57,;25.45,-9.34,;25.45,-10.88,;24.12,-11.65,;24.12,-13.19,;22.79,-13.96,;21.45,-13.19,;21.45,-11.65,;22.79,-10.88,;26.78,-7.03,;28.12,-6.26,;29.45,-7.03,;28.12,-4.72,;29.45,-3.95,;29.45,-2.41,;28.12,-1.64,;26.78,-2.41,;25.45,-1.64,;26.78,-3.95,;33.45,-10.88,;34.78,-11.65,)| Show InChI InChI=1S/C25H29N5O2/c26-24(32)19-11-9-18(10-12-19)16-28-25-29-22(20-7-4-8-21(31)13-20)14-23(30-25)27-15-17-5-2-1-3-6-17/h1-8,13-14,18-19,31H,9-12,15-16H2,(H2,26,32)(H2,27,28,29,30)/t18-,19- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040503
(CHEMBL3361219)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc(Cl)cc2)CC1 |r,wU:3.2,wD:6.6,(64.66,-54.69,;63.33,-55.46,;63.33,-57,;61.99,-54.69,;60.66,-55.46,;59.32,-54.69,;59.32,-53.15,;58,-52.38,;58,-50.84,;56.66,-50.07,;55.32,-50.84,;53.99,-50.07,;52.66,-50.84,;52.66,-52.38,;51.32,-53.15,;51.32,-54.69,;49.99,-55.46,;48.66,-54.69,;48.66,-53.15,;49.99,-52.38,;53.99,-48.53,;55.32,-47.76,;56.66,-48.53,;55.32,-46.22,;53.99,-45.45,;53.99,-43.91,;55.32,-43.14,;55.32,-41.6,;56.66,-43.91,;56.66,-45.45,;60.66,-52.38,;61.99,-53.15,)| Show InChI InChI=1S/C25H28ClN5O/c26-21-12-10-19(11-13-21)22-14-23(28-15-17-4-2-1-3-5-17)31-25(30-22)29-16-18-6-8-20(9-7-18)24(27)32/h1-5,10-14,18,20H,6-9,15-16H2,(H2,27,32)(H2,28,29,30,31)/t18-,20- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040495
(CHEMBL3361227)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2cccnc2)CC1 |r,wU:3.2,wD:6.6,(61.64,-15.67,;60.3,-16.44,;60.3,-17.98,;58.96,-15.67,;57.64,-16.44,;56.3,-15.67,;56.3,-14.13,;54.97,-13.36,;54.97,-11.82,;53.63,-11.05,;52.3,-11.82,;50.96,-11.05,;49.63,-11.82,;49.63,-13.36,;48.3,-14.13,;48.3,-15.67,;46.97,-16.44,;45.63,-15.67,;45.63,-14.13,;46.97,-13.36,;50.96,-9.51,;52.3,-8.74,;53.63,-9.51,;52.3,-7.2,;50.96,-6.43,;50.96,-4.89,;52.3,-4.12,;53.63,-4.89,;53.63,-6.43,;57.64,-13.36,;58.96,-14.13,)| Show InChI InChI=1S/C24H28N6O/c25-23(31)19-10-8-18(9-11-19)15-28-24-29-21(20-7-4-12-26-16-20)13-22(30-24)27-14-17-5-2-1-3-6-17/h1-7,12-13,16,18-19H,8-11,14-15H2,(H2,25,31)(H2,27,28,29,30)/t18-,19- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040558
(CHEMBL3361177)Show SMILES Nc1ccc(cc1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:17.21,wD:14.14,(2.83,-25.16,;4.17,-24.39,;5.51,-25.16,;6.84,-24.39,;6.84,-22.85,;5.51,-22.08,;4.17,-22.85,;8.17,-22.08,;8.17,-20.54,;9.51,-19.77,;10.84,-20.54,;10.84,-22.08,;12.17,-22.85,;13.51,-22.08,;14.84,-22.85,;14.84,-24.39,;16.17,-25.16,;17.51,-24.39,;17.51,-22.85,;16.17,-22.08,;18.84,-25.16,;20.17,-24.39,;18.84,-26.7,;9.51,-22.85,;9.51,-18.23,;8.17,-17.46,;8.17,-15.92,;9.51,-15.15,;10.84,-15.92,;10.84,-17.46,)| Show InChI InChI=1S/C24H26N4O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15,25H2,(H,29,30)(H,26,27,28)/t16-,19- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040569
(CHEMBL3360670)Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:20.24,wD:17.17,(23.71,-56.26,;25.05,-55.49,;26.59,-55.49,;25.82,-56.82,;25.05,-53.95,;23.71,-53.18,;23.71,-51.64,;25.05,-50.87,;26.38,-51.64,;26.38,-53.18,;27.71,-50.87,;27.71,-49.33,;29.04,-48.57,;30.38,-49.33,;30.38,-50.87,;31.71,-51.64,;33.04,-50.87,;34.37,-51.64,;34.37,-53.18,;35.7,-53.95,;37.03,-53.18,;37.03,-51.64,;35.7,-50.87,;38.37,-53.95,;39.7,-53.18,;38.37,-55.49,;29.04,-51.64,;29.04,-47.03,;27.71,-46.26,;27.71,-44.72,;29.04,-43.95,;30.38,-44.72,;30.38,-46.26,)| Show InChI InChI=1S/C25H27N3O4S/c1-33(31,32)21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)/t17-,19- | PDB
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| n/a | n/a | 116 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040547
(CHEMBL3361188)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(52.53,-14.05,;51.2,-14.82,;51.2,-16.36,;49.87,-14.05,;48.53,-14.82,;47.2,-14.05,;47.2,-12.51,;45.87,-11.74,;45.87,-10.2,;44.53,-9.43,;43.19,-10.2,;41.87,-9.43,;40.53,-10.2,;40.53,-11.74,;39.19,-12.51,;39.19,-14.05,;37.86,-14.82,;36.53,-14.05,;36.53,-12.51,;37.86,-11.74,;41.87,-7.89,;43.19,-7.12,;44.53,-7.89,;43.19,-5.58,;41.87,-4.81,;41.87,-3.27,;43.19,-2.5,;44.53,-3.27,;44.53,-4.81,;48.53,-11.74,;49.87,-12.51,)| Show InChI InChI=1S/C25H29N5O/c26-24(31)21-13-11-19(12-14-21)17-28-25-29-22(20-9-5-2-6-10-20)15-23(30-25)27-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H2,26,31)(H2,27,28,29,30)/t19-,21- | PDB
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| n/a | n/a | 127 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040545
(CHEMBL3361190)Show SMILES CS(=O)(=O)NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:7.6,wD:10.10,(18.74,-32.4,;18.74,-30.86,;19.51,-29.53,;20.28,-30.86,;17.4,-30.09,;16.07,-30.86,;16.07,-32.4,;14.74,-30.09,;13.4,-30.86,;12.07,-30.09,;12.07,-28.55,;10.74,-27.78,;10.74,-26.24,;9.4,-25.47,;8.07,-26.24,;6.74,-25.47,;5.4,-26.24,;5.4,-27.78,;4.06,-28.55,;4.06,-30.09,;2.74,-30.86,;1.4,-30.09,;1.4,-28.55,;2.74,-27.78,;6.74,-23.93,;8.07,-23.16,;9.4,-23.93,;8.07,-21.62,;6.74,-20.85,;6.74,-19.31,;8.07,-18.54,;9.4,-19.31,;9.4,-20.85,;13.4,-27.78,;14.74,-28.55,)| Show InChI InChI=1S/C26H31N5O3S/c1-35(33,34)31-25(32)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H,31,32)(H2,27,28,29,30)/t20-,22- | PDB
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| n/a | n/a | 133 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040510
(CHEMBL3361213)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2cccc(CO)c2)CC1 |r,wU:3.2,wD:6.6,(58.63,-14.47,;57.3,-15.24,;57.3,-16.78,;55.96,-14.47,;54.63,-15.24,;53.3,-14.47,;53.3,-12.93,;51.97,-12.16,;51.97,-10.62,;50.63,-9.85,;49.3,-10.62,;47.96,-9.85,;46.63,-10.62,;46.63,-12.16,;45.29,-12.93,;45.29,-14.47,;43.97,-15.24,;42.63,-14.47,;42.63,-12.93,;43.97,-12.16,;47.96,-8.31,;49.3,-7.54,;50.63,-8.31,;49.3,-6,;50.63,-5.23,;50.63,-3.69,;49.3,-2.92,;47.96,-3.69,;46.63,-2.92,;46.63,-1.38,;47.96,-5.23,;54.63,-12.16,;55.96,-12.93,)| Show InChI InChI=1S/C26H31N5O2/c27-25(33)21-11-9-19(10-12-21)16-29-26-30-23(22-8-4-7-20(13-22)17-32)14-24(31-26)28-15-18-5-2-1-3-6-18/h1-8,13-14,19,21,32H,9-12,15-17H2,(H2,27,33)(H2,28,29,30,31)/t19-,21- | PDB
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| n/a | n/a | 135 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040697
(CHEMBL3360663)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccccc2F)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(18.99,-23.22,;17.66,-23.99,;17.66,-25.53,;16.33,-23.22,;14.99,-23.99,;13.66,-23.22,;13.66,-21.68,;12.33,-20.91,;11,-21.68,;9.67,-20.91,;9.67,-19.38,;8.34,-18.61,;7,-19.38,;7,-20.91,;8.34,-21.68,;5.67,-21.68,;4.34,-20.91,;3.01,-21.68,;3.01,-23.22,;4.34,-23.99,;5.67,-23.22,;7,-23.99,;8.34,-17.07,;7,-16.3,;7,-14.76,;8.34,-13.99,;9.67,-14.76,;9.67,-16.3,;14.99,-20.91,;16.33,-21.68,)| Show InChI InChI=1S/C24H24FN3O2/c25-20-9-5-4-8-19(20)22-14-21(17-6-2-1-3-7-17)27-24(28-22)26-15-16-10-12-18(13-11-16)23(29)30/h1-9,14,16,18H,10-13,15H2,(H,29,30)(H,26,27,28)/t16-,18- | PDB
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| n/a | n/a | 141 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040509
(CHEMBL3352905)Show SMILES COc1cccc(c1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1 |r,wU:26.31,wD:23.24,(60.99,-.76,;60.99,-2.3,;62.33,-3.07,;63.66,-2.3,;64.99,-3.07,;64.99,-4.61,;63.66,-5.38,;62.33,-4.61,;63.66,-6.92,;62.33,-7.69,;62.33,-9.23,;60.99,-10,;60.99,-11.54,;59.66,-12.31,;59.66,-13.85,;58.33,-14.62,;56.99,-13.85,;56.99,-12.31,;58.33,-11.54,;63.66,-10,;64.99,-9.23,;66.33,-10,;66.33,-11.54,;67.66,-12.31,;67.66,-13.85,;68.99,-14.62,;70.33,-13.85,;70.33,-12.31,;68.99,-11.54,;71.66,-14.62,;73,-13.85,;71.66,-16.16,;64.99,-7.69,)| Show InChI InChI=1S/C26H31N5O2/c1-33-22-9-5-8-21(14-22)23-15-24(28-16-18-6-3-2-4-7-18)31-26(30-23)29-17-19-10-12-20(13-11-19)25(27)32/h2-9,14-15,19-20H,10-13,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)/t19-,20- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040556
(CHEMBL3361179)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccc3[nH]ccc3c2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(59.18,-28.09,;57.84,-28.86,;57.84,-30.4,;56.5,-28.09,;55.18,-28.86,;53.84,-28.09,;53.84,-26.55,;52.5,-25.78,;51.17,-26.55,;49.84,-25.78,;49.84,-24.24,;48.5,-23.47,;47.17,-24.24,;47.17,-25.78,;48.5,-26.55,;45.84,-26.55,;45.84,-28.09,;44.5,-28.86,;43.17,-28.09,;41.71,-28.57,;40.8,-27.32,;41.71,-26.08,;43.17,-26.55,;44.5,-25.78,;48.5,-21.93,;47.17,-21.16,;47.17,-19.62,;48.5,-18.85,;49.84,-19.62,;49.84,-21.16,;55.18,-25.78,;56.5,-26.55,)| Show InChI InChI=1S/C26H26N4O2/c31-25(32)19-8-6-17(7-9-19)16-28-26-29-23(18-4-2-1-3-5-18)15-24(30-26)20-10-11-22-21(14-20)12-13-27-22/h1-5,10-15,17,19,27H,6-9,16H2,(H,31,32)(H,28,29,30)/t17-,19- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040508
(CHEMBL3361214)Show SMILES Cc1cccc(c1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1 |r,wU:25.30,wD:22.23,(6.23,-16.39,;7.57,-17.16,;8.89,-16.39,;10.23,-17.16,;10.23,-18.7,;8.89,-19.47,;7.57,-18.7,;8.89,-21.01,;7.57,-21.78,;7.57,-23.32,;6.23,-24.09,;6.23,-25.63,;4.89,-26.4,;4.89,-27.94,;3.57,-28.71,;2.23,-27.94,;2.23,-26.4,;3.57,-25.63,;8.89,-24.09,;10.23,-23.32,;11.57,-24.09,;11.57,-25.63,;12.9,-26.4,;12.9,-27.94,;14.23,-28.71,;15.57,-27.94,;15.57,-26.4,;14.23,-25.63,;16.9,-28.71,;18.23,-27.94,;16.9,-30.25,;10.23,-21.78,)| Show InChI InChI=1S/C26H31N5O/c1-18-6-5-9-22(14-18)23-15-24(28-16-19-7-3-2-4-8-19)31-26(30-23)29-17-20-10-12-21(13-11-20)25(27)32/h2-9,14-15,20-21H,10-13,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)/t20-,21- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040566
(CHEMBL3360671)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2cccc(c2)[N+]([O-])=O)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(65.78,-56.55,;64.45,-57.32,;64.45,-58.86,;63.12,-56.55,;61.78,-57.32,;60.45,-56.55,;60.45,-55.01,;59.12,-54.24,;57.78,-55.01,;56.44,-54.24,;56.44,-52.7,;55.12,-51.93,;53.78,-52.7,;53.78,-54.24,;55.12,-55.01,;52.44,-55.01,;51.12,-54.24,;49.78,-55.01,;49.78,-56.55,;51.12,-57.32,;52.44,-56.55,;51.12,-58.86,;49.78,-59.63,;52.44,-59.63,;55.12,-50.39,;53.78,-49.62,;53.78,-48.08,;55.12,-47.31,;56.44,-48.08,;56.44,-49.62,;61.78,-54.24,;63.12,-55.01,)| Show InChI InChI=1S/C24H24N4O4/c29-23(30)18-11-9-16(10-12-18)15-25-24-26-21(17-5-2-1-3-6-17)14-22(27-24)19-7-4-8-20(13-19)28(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,29,30)(H,25,26,27)/t16-,18- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040562
(CHEMBL3361173)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccc(Cl)cc2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(71.05,-56.73,;69.72,-57.5,;69.72,-59.04,;68.39,-56.73,;67.05,-57.5,;65.72,-56.73,;65.72,-55.19,;64.39,-54.42,;63.05,-55.19,;61.72,-54.42,;61.72,-52.88,;60.38,-52.11,;59.05,-52.88,;59.05,-54.42,;60.38,-55.19,;57.71,-55.19,;57.71,-56.73,;56.39,-57.5,;55.05,-56.73,;53.71,-57.5,;55.05,-55.19,;56.39,-54.42,;60.38,-50.57,;59.05,-49.8,;59.05,-48.26,;60.38,-47.49,;61.72,-48.26,;61.72,-49.8,;67.05,-54.42,;68.39,-55.19,)| Show InChI InChI=1S/C24H24ClN3O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15H2,(H,29,30)(H,26,27,28)/t16-,19- | PDB
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| n/a | n/a | 221 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040502
(CHEMBL3361220)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc(cc2)C(F)(F)F)CC1 |r,wU:3.2,wD:6.6,(19.2,-17.74,;17.87,-18.51,;17.87,-20.05,;16.53,-17.74,;15.2,-18.51,;13.87,-17.74,;13.87,-16.2,;12.53,-15.43,;12.53,-13.89,;11.2,-13.12,;9.86,-13.89,;8.53,-13.12,;7.2,-13.89,;7.2,-15.43,;5.86,-16.2,;5.86,-17.74,;4.53,-18.51,;3.2,-17.74,;3.2,-16.2,;4.53,-15.43,;8.53,-11.58,;9.86,-10.81,;11.2,-11.58,;9.86,-9.27,;8.53,-8.5,;8.53,-6.96,;9.86,-6.19,;11.2,-6.96,;11.2,-8.5,;9.86,-4.65,;9.86,-3.11,;11.2,-3.88,;8.53,-3.88,;15.2,-15.43,;16.53,-16.2,)| Show InChI InChI=1S/C26H28F3N5O/c27-26(28,29)21-12-10-19(11-13-21)22-14-23(31-15-17-4-2-1-3-5-17)34-25(33-22)32-16-18-6-8-20(9-7-18)24(30)35/h1-5,10-14,18,20H,6-9,15-16H2,(H2,30,35)(H2,31,32,33,34)/t18-,20- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040507
(CHEMBL3361215)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2cccc(c2)C(F)(F)F)CC1 |r,wU:3.2,wD:6.6,(38.84,-31.91,;37.5,-32.68,;37.5,-34.22,;36.17,-31.91,;34.84,-32.68,;33.5,-31.91,;33.5,-30.37,;32.17,-29.6,;32.17,-28.06,;30.83,-27.29,;29.5,-28.06,;28.17,-27.29,;26.83,-28.06,;26.83,-29.6,;25.5,-30.37,;25.5,-31.91,;24.17,-32.68,;22.83,-31.91,;22.83,-30.37,;24.17,-29.6,;28.17,-25.75,;29.5,-24.98,;30.83,-25.75,;29.5,-23.44,;30.83,-22.67,;30.83,-21.13,;29.5,-20.36,;28.17,-21.13,;28.17,-22.67,;26.83,-20.36,;25.5,-19.59,;26.83,-18.82,;25.5,-21.13,;34.84,-29.6,;36.17,-30.37,)| Show InChI InChI=1S/C26H28F3N5O/c27-26(28,29)21-8-4-7-20(13-21)22-14-23(31-15-17-5-2-1-3-6-17)34-25(33-22)32-16-18-9-11-19(12-10-18)24(30)35/h1-8,13-14,18-19H,9-12,15-16H2,(H2,30,35)(H2,31,32,33,34)/t18-,19- | PDB
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| n/a | n/a | 237 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040501
(CHEMBL3361221)Show SMILES CCOc1ccc(cc1)-c1cc(NCc2ccccc2)nc(NC[C@H]2CC[C@@H](CC2)C(N)=O)n1 |r,wU:27.32,wD:24.25,(65.95,-42.15,;65.95,-43.69,;64.61,-44.46,;64.61,-46,;63.29,-46.77,;63.29,-48.31,;64.61,-49.08,;65.95,-48.31,;65.95,-46.77,;64.61,-50.62,;63.29,-51.39,;63.29,-52.93,;61.95,-53.7,;61.95,-55.24,;60.61,-56.01,;60.61,-57.55,;59.28,-58.32,;57.95,-57.55,;57.95,-56.01,;59.28,-55.24,;64.61,-53.7,;65.95,-52.93,;67.29,-53.7,;67.29,-55.24,;68.61,-56.01,;68.61,-57.55,;69.95,-58.32,;71.29,-57.55,;71.29,-56.01,;69.95,-55.24,;72.62,-58.32,;73.95,-57.55,;72.62,-59.86,;65.95,-51.39,)| Show InChI InChI=1S/C27H33N5O2/c1-2-34-23-14-12-21(13-15-23)24-16-25(29-17-19-6-4-3-5-7-19)32-27(31-24)30-18-20-8-10-22(11-9-20)26(28)33/h3-7,12-16,20,22H,2,8-11,17-18H2,1H3,(H2,28,33)(H2,29,30,31,32)/t20-,22- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040544
(CHEMBL3361191)Show SMILES FC(F)(F)S(=O)(=O)NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:10.9,wD:13.13,(38.76,-33.16,;40.09,-32.39,;41.42,-33.16,;40.08,-33.93,;40.09,-30.85,;40.86,-29.52,;41.63,-30.85,;38.75,-30.08,;37.42,-30.85,;37.42,-32.39,;36.09,-30.08,;34.75,-30.85,;33.42,-30.08,;33.42,-28.54,;32.09,-27.77,;32.09,-26.23,;30.75,-25.46,;29.42,-26.23,;28.09,-25.46,;26.75,-26.23,;26.75,-27.77,;25.41,-28.54,;25.41,-30.08,;24.08,-30.85,;22.75,-30.08,;22.75,-28.54,;24.08,-27.77,;28.09,-23.92,;29.42,-23.15,;30.75,-23.92,;29.42,-21.61,;28.09,-20.84,;28.09,-19.3,;29.42,-18.53,;30.75,-19.3,;30.75,-20.84,;34.75,-27.77,;36.09,-28.54,)| Show InChI InChI=1S/C26H28F3N5O3S/c27-26(28,29)38(36,37)34-24(35)21-13-11-19(12-14-21)17-31-25-32-22(20-9-5-2-6-10-20)15-23(33-25)30-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,34,35)(H2,30,31,32,33)/t19-,21- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040500
(CHEMBL3361222)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc(F)cc2)CC1 |r,wU:3.2,wD:6.6,(16.3,-56.39,;14.96,-57.16,;14.96,-58.7,;13.63,-56.39,;12.3,-57.16,;10.96,-56.39,;10.96,-54.85,;9.63,-54.08,;9.63,-52.54,;8.29,-51.77,;6.96,-52.54,;5.63,-51.77,;4.29,-52.54,;4.29,-54.08,;2.96,-54.85,;2.96,-56.39,;1.63,-57.16,;.29,-56.39,;.29,-54.85,;1.63,-54.08,;5.63,-50.23,;6.96,-49.46,;8.29,-50.23,;6.96,-47.92,;5.63,-47.15,;5.63,-45.61,;6.96,-44.84,;6.96,-43.3,;8.29,-45.61,;8.29,-47.15,;12.3,-54.08,;13.63,-54.85,)| Show InChI InChI=1S/C25H28FN5O/c26-21-12-10-19(11-13-21)22-14-23(28-15-17-4-2-1-3-5-17)31-25(30-22)29-16-18-6-8-20(9-7-18)24(27)32/h1-5,10-14,18,20H,6-9,15-16H2,(H2,27,32)(H2,28,29,30,31)/t18-,20- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040699
(CHEMBL3360661)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccccc2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(41.33,-10.66,;40,-11.43,;40,-12.97,;38.66,-10.66,;37.33,-11.43,;36,-10.66,;36,-9.13,;34.67,-8.36,;33.33,-9.13,;32,-8.36,;32,-6.82,;30.67,-6.05,;29.33,-6.82,;29.33,-8.36,;30.67,-9.13,;28,-9.13,;28,-10.66,;26.67,-11.43,;25.33,-10.66,;25.33,-9.13,;26.67,-8.36,;30.67,-4.51,;29.33,-3.74,;29.33,-2.2,;30.67,-1.43,;32,-2.2,;32,-3.74,;37.33,-8.36,;38.66,-9.13,)| Show InChI InChI=1S/C24H25N3O2/c28-23(29)20-13-11-17(12-14-20)16-25-24-26-21(18-7-3-1-4-8-18)15-22(27-24)19-9-5-2-6-10-19/h1-10,15,17,20H,11-14,16H2,(H,28,29)(H,25,26,27)/t17-,20- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040546
(CHEMBL3361189)Show SMILES CNC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:4.3,wD:7.7,(70.04,-13.2,;70.04,-14.74,;68.7,-15.51,;68.7,-17.05,;67.37,-14.74,;66.04,-15.51,;64.71,-14.74,;64.71,-13.2,;63.37,-12.43,;63.37,-10.89,;62.04,-10.12,;60.7,-10.89,;59.37,-10.12,;58.04,-10.89,;58.04,-12.43,;56.71,-13.2,;56.71,-14.74,;55.37,-15.51,;54.03,-14.74,;54.03,-13.2,;55.37,-12.43,;59.37,-8.58,;60.7,-7.81,;62.04,-8.58,;60.7,-6.27,;59.37,-5.5,;59.37,-3.96,;60.7,-3.19,;62.04,-3.96,;62.04,-5.5,;66.04,-12.43,;67.37,-13.2,)| Show InChI InChI=1S/C26H31N5O/c1-27-25(32)22-14-12-20(13-15-22)18-29-26-30-23(21-10-6-3-7-11-21)16-24(31-26)28-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H,27,32)(H2,28,29,30,31)/t20-,22- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040494
(CHEMBL3361228)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccsc2)CC1 |r,wU:3.2,wD:6.6,(73.02,-12.92,;71.68,-13.69,;71.68,-15.23,;70.35,-12.92,;69.02,-13.69,;67.68,-12.92,;67.68,-11.38,;66.35,-10.61,;66.35,-9.07,;65.02,-8.3,;63.68,-9.07,;62.35,-8.3,;61.02,-9.07,;61.02,-10.61,;59.68,-11.38,;59.68,-12.92,;58.35,-13.69,;57.01,-12.92,;57.01,-11.38,;58.35,-10.61,;62.35,-6.76,;63.68,-5.99,;65.02,-6.76,;63.68,-4.45,;62.44,-3.54,;62.91,-2.08,;64.45,-2.08,;64.93,-3.54,;69.02,-10.61,;70.35,-11.38,)| Show InChI InChI=1S/C23H27N5OS/c24-22(29)18-8-6-17(7-9-18)14-26-23-27-20(19-10-11-30-15-19)12-21(28-23)25-13-16-4-2-1-3-5-16/h1-5,10-12,15,17-18H,6-9,13-14H2,(H2,24,29)(H2,25,26,27,28)/t17-,18- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040536
(CHEMBL3361199)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc(F)c3)cc(n2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(57.75,-56.4,;56.42,-57.17,;56.42,-58.71,;55.09,-56.4,;53.75,-57.17,;52.41,-56.4,;52.41,-54.86,;51.09,-54.09,;51.09,-52.55,;49.75,-51.78,;48.41,-52.55,;47.08,-51.78,;45.75,-52.55,;45.75,-54.09,;44.41,-54.86,;43.08,-54.09,;41.75,-54.86,;41.75,-56.4,;43.08,-57.17,;43.08,-58.71,;44.41,-56.4,;47.08,-50.24,;48.41,-49.47,;49.75,-50.24,;48.41,-47.93,;47.08,-47.16,;47.08,-45.62,;48.41,-44.85,;49.75,-45.62,;49.75,-47.16,;53.75,-54.09,;55.09,-54.86,)| Show InChI InChI=1S/C25H28FN5O/c26-21-8-4-5-18(13-21)16-28-23-14-22(19-6-2-1-3-7-19)30-25(31-23)29-15-17-9-11-20(12-10-17)24(27)32/h1-8,13-14,17,20H,9-12,15-16H2,(H2,27,32)(H2,28,29,30,31)/t17-,20- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040663
(CHEMBL3360668)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2cccc(Cl)c2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(63.24,-42.38,;61.92,-43.15,;61.92,-44.69,;60.58,-42.38,;59.25,-43.15,;57.91,-42.38,;57.91,-40.84,;56.59,-40.08,;55.25,-40.84,;53.93,-40.08,;53.93,-38.54,;52.59,-37.77,;51.26,-38.54,;51.26,-40.08,;52.59,-40.84,;49.92,-40.84,;48.6,-40.08,;47.26,-40.84,;47.26,-42.38,;48.6,-43.15,;48.6,-44.69,;49.92,-42.38,;52.59,-36.23,;51.26,-35.46,;51.26,-33.92,;52.59,-33.15,;53.93,-33.92,;53.93,-35.46,;59.25,-40.08,;60.58,-40.84,)| Show InChI InChI=1S/C24H24ClN3O2/c25-20-8-4-7-19(13-20)22-14-21(17-5-2-1-3-6-17)27-24(28-22)26-15-16-9-11-18(12-10-16)23(29)30/h1-8,13-14,16,18H,9-12,15H2,(H,29,30)(H,26,27,28)/t16-,18- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040493
(CHEMBL3361229)Show SMILES NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccoc2)CC1 |r,wU:3.2,wD:6.6,(18.11,-31.73,;16.77,-32.5,;16.77,-34.04,;15.44,-31.73,;14.11,-32.5,;12.77,-31.73,;12.77,-30.19,;11.44,-29.42,;11.44,-27.88,;10.11,-27.11,;8.77,-27.88,;7.44,-27.11,;6.11,-27.88,;6.11,-29.42,;4.77,-30.19,;4.77,-31.73,;3.44,-32.5,;2.1,-31.73,;2.1,-30.19,;3.44,-29.42,;7.44,-25.57,;8.77,-24.8,;10.11,-25.57,;8.77,-23.26,;7.53,-22.35,;8,-20.89,;9.54,-20.89,;10.02,-22.35,;14.11,-29.42,;15.44,-30.19,)| Show InChI InChI=1S/C23H27N5O2/c24-22(29)18-8-6-17(7-9-18)14-26-23-27-20(19-10-11-30-15-19)12-21(28-23)25-13-16-4-2-1-3-5-16/h1-5,10-12,15,17-18H,6-9,13-14H2,(H2,24,29)(H2,25,26,27,28)/t17-,18- | PDB
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| n/a | n/a | 491 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040662
(CHEMBL3360669)Show SMILES COc1cccc(c1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:18.22,wD:15.15,(2.35,-53.91,;3.69,-53.14,;3.69,-51.6,;2.35,-50.83,;2.35,-49.29,;3.69,-48.52,;5.01,-49.29,;5.01,-50.83,;6.35,-48.52,;6.35,-46.98,;7.68,-46.21,;9.02,-46.98,;9.02,-48.52,;10.35,-49.29,;11.68,-48.52,;13.02,-49.29,;13.02,-50.83,;14.35,-51.6,;15.68,-50.83,;15.68,-49.29,;14.35,-48.52,;17.02,-51.6,;18.34,-50.83,;17.02,-53.14,;7.68,-49.29,;7.68,-44.68,;6.35,-43.91,;6.35,-42.37,;7.68,-41.6,;9.02,-42.37,;9.02,-43.91,)| Show InChI InChI=1S/C25H27N3O3/c1-31-21-9-5-8-20(14-21)23-15-22(18-6-3-2-4-7-18)27-25(28-23)26-16-17-10-12-19(13-11-17)24(29)30/h2-9,14-15,17,19H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)/t17-,19- | PDB
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| n/a | n/a | 543 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040673
(CHEMBL3360667)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2cccc(F)c2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(39.19,-37.2,;37.86,-37.97,;37.86,-39.51,;36.52,-37.2,;35.19,-37.97,;33.86,-37.2,;33.86,-35.66,;32.53,-34.9,;31.2,-35.66,;29.87,-34.9,;29.87,-33.36,;28.53,-32.59,;27.2,-33.36,;27.2,-34.9,;28.53,-35.66,;25.87,-35.66,;24.54,-34.9,;23.21,-35.66,;23.21,-37.2,;24.54,-37.97,;24.54,-39.51,;25.87,-37.2,;28.53,-31.05,;27.2,-30.28,;27.2,-28.74,;28.53,-27.98,;29.87,-28.74,;29.87,-30.28,;35.19,-34.9,;36.52,-35.66,)| Show InChI InChI=1S/C24H24FN3O2/c25-20-8-4-7-19(13-20)22-14-21(17-5-2-1-3-6-17)27-24(28-22)26-15-16-9-11-18(12-10-16)23(29)30/h1-8,13-14,16,18H,9-12,15H2,(H,29,30)(H,26,27,28)/t16-,18- | PDB
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| n/a | n/a | 552 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040555
(CHEMBL3361180)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccccc2)-c2ccco2)CC1 |r,wU:3.2,wD:6.6,(19.25,-38.07,;17.91,-38.84,;17.91,-40.38,;16.58,-38.07,;15.25,-38.84,;13.91,-38.07,;13.91,-36.53,;12.57,-35.76,;11.25,-36.53,;9.91,-35.76,;8.57,-36.53,;7.25,-35.76,;7.25,-34.22,;8.57,-33.45,;9.91,-34.22,;8.57,-31.91,;7.25,-31.14,;7.25,-29.6,;8.57,-28.83,;9.91,-29.6,;9.91,-31.14,;5.91,-36.53,;5.75,-38.06,;4.24,-38.39,;3.47,-37.05,;4.5,-35.91,;15.25,-35.76,;16.58,-36.53,)| Show InChI InChI=1S/C22H23N3O3/c26-21(27)17-10-8-15(9-11-17)14-23-22-24-18(16-5-2-1-3-6-16)13-19(25-22)20-7-4-12-28-20/h1-7,12-13,15,17H,8-11,14H2,(H,26,27)(H,23,24,25)/t15-,17- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040564
(CHEMBL3361171)Show SMILES Cc1ccc(cc1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:17.21,wD:14.14,(28.74,-29.9,;28.74,-28.37,;27.42,-27.6,;27.42,-26.07,;28.75,-25.3,;30.07,-26.07,;30.08,-27.59,;28.75,-23.77,;30.09,-23,;30.09,-21.46,;28.75,-20.69,;27.42,-21.46,;26.09,-20.69,;24.76,-21.46,;23.42,-20.69,;23.42,-19.15,;22.08,-18.38,;20.75,-19.15,;20.75,-20.69,;22.08,-21.46,;19.42,-18.38,;18.08,-19.15,;19.42,-16.84,;27.42,-23,;31.42,-20.69,;32.75,-21.46,;34.09,-20.69,;34.09,-19.15,;32.75,-18.38,;31.42,-19.15,)| Show InChI InChI=1S/C25H27N3O2/c1-17-7-11-20(12-8-17)23-15-22(19-5-3-2-4-6-19)27-25(28-23)26-16-18-9-13-21(14-10-18)24(29)30/h2-8,11-12,15,18,21H,9-10,13-14,16H2,1H3,(H,29,30)(H,26,27,28)/t18-,21- | PDB
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Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040681
(CHEMBL3360666)Show SMILES Cc1cccc(c1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:17.21,wD:14.14,(10.04,-24.94,;8.71,-25.71,;7.37,-24.94,;6.03,-25.71,;6.03,-27.25,;7.37,-28.02,;8.71,-27.25,;7.37,-29.56,;6.03,-30.33,;6.03,-31.87,;7.37,-32.64,;8.71,-31.87,;10.03,-32.64,;11.37,-31.87,;12.71,-32.64,;12.71,-34.18,;14.04,-34.95,;15.37,-34.18,;15.37,-32.64,;14.04,-31.87,;16.71,-34.95,;18.04,-34.18,;16.71,-36.49,;8.71,-30.33,;4.7,-32.64,;4.7,-34.18,;3.37,-34.95,;2.03,-34.18,;2.03,-32.64,;3.37,-31.87,)| Show InChI InChI=1S/C25H27N3O2/c1-17-6-5-9-21(14-17)23-15-22(19-7-3-2-4-8-19)27-25(28-23)26-16-18-10-12-20(13-11-18)24(29)30/h2-9,14-15,18,20H,10-13,16H2,1H3,(H,29,30)(H,26,27,28)/t18-,20- | PDB
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| n/a | n/a | 578 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040698
(CHEMBL3360662)Show SMILES Cc1ccccc1-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:17.21,wD:14.14,(52.34,-4.86,;51,-4.09,;51,-2.55,;49.67,-1.78,;48.33,-2.55,;48.33,-4.09,;49.67,-4.86,;49.67,-6.4,;48.33,-7.17,;48.33,-8.71,;49.67,-9.48,;51,-8.71,;52.33,-9.48,;53.67,-8.71,;55,-9.48,;55,-11.02,;56.33,-11.79,;57.67,-11.02,;57.67,-9.48,;56.33,-8.71,;59,-11.79,;60.33,-11.02,;59,-13.33,;51,-7.17,;46.99,-9.48,;46.99,-11.02,;45.66,-11.79,;44.33,-11.02,;44.33,-9.48,;45.66,-8.71,)| Show InChI InChI=1S/C25H27N3O2/c1-17-7-5-6-10-21(17)23-15-22(19-8-3-2-4-9-19)27-25(28-23)26-16-18-11-13-20(14-12-18)24(29)30/h2-10,15,18,20H,11-14,16H2,1H3,(H,29,30)(H,26,27,28)/t18-,20- | PDB
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| n/a | n/a | 673 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040696
(CHEMBL3360664)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccccc2Cl)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(38.73,-26.36,;37.4,-27.13,;37.4,-28.67,;36.07,-26.36,;34.73,-27.13,;33.4,-26.36,;33.4,-24.83,;32.07,-24.06,;30.74,-24.83,;29.41,-24.06,;29.41,-22.52,;28.08,-21.75,;26.74,-22.52,;26.74,-24.06,;28.08,-24.83,;25.41,-24.83,;24.08,-24.06,;22.75,-24.83,;22.75,-26.36,;24.08,-27.13,;25.41,-26.36,;26.74,-27.13,;28.08,-20.21,;26.74,-19.44,;26.74,-17.91,;28.08,-17.14,;29.41,-17.91,;29.41,-19.44,;34.73,-24.06,;36.07,-24.83,)| Show InChI InChI=1S/C24H24ClN3O2/c25-20-9-5-4-8-19(20)22-14-21(17-6-2-1-3-7-17)27-24(28-22)26-15-16-10-12-18(13-11-16)23(29)30/h1-9,14,16,18H,10-13,15H2,(H,29,30)(H,26,27,28)/t16-,18- | PDB
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| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040563
(CHEMBL3361172)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccc(F)cc2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(59.27,-54.94,;57.94,-55.71,;57.94,-57.25,;56.61,-54.94,;55.27,-55.71,;53.94,-54.94,;53.94,-53.4,;52.61,-52.63,;51.27,-53.4,;49.94,-52.63,;49.94,-51.09,;48.61,-50.32,;47.27,-51.09,;47.27,-52.63,;48.61,-53.4,;45.94,-53.4,;45.94,-54.94,;44.61,-55.71,;43.27,-54.94,;41.93,-55.71,;43.27,-53.4,;44.61,-52.63,;48.61,-48.78,;47.27,-48.01,;47.27,-46.47,;48.61,-45.7,;49.94,-46.47,;49.94,-48.01,;55.27,-52.63,;56.61,-53.4,)| Show InChI InChI=1S/C24H24FN3O2/c25-20-12-10-18(11-13-20)22-14-21(17-4-2-1-3-5-17)27-24(28-22)26-15-16-6-8-19(9-7-16)23(29)30/h1-5,10-14,16,19H,6-9,15H2,(H,29,30)(H,26,27,28)/t16-,19- | PDB
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| n/a | n/a | 742 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040565
(CHEMBL3360672)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2cccc(c2)N=[N+]=[N-])-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(19.75,-56.04,;18.42,-56.81,;18.42,-58.35,;17.08,-56.04,;15.75,-56.81,;14.42,-56.04,;14.42,-54.5,;13.09,-53.73,;11.75,-54.5,;10.42,-53.73,;10.42,-52.19,;9.08,-51.42,;7.75,-52.19,;7.75,-53.73,;9.08,-54.5,;6.41,-54.5,;5.09,-53.73,;3.75,-54.5,;3.75,-56.04,;5.09,-56.81,;6.41,-56.04,;5.09,-58.35,;3.75,-59.12,;2.41,-59.89,;9.08,-49.88,;7.75,-49.11,;7.75,-47.57,;9.08,-46.8,;10.42,-47.57,;10.42,-49.11,;15.75,-53.73,;17.08,-54.5,)| Show InChI InChI=1S/C24H24N6O2/c25-30-29-20-8-4-7-19(13-20)22-14-21(17-5-2-1-3-6-17)27-24(28-22)26-15-16-9-11-18(12-10-16)23(31)32/h1-8,13-14,16,18H,9-12,15H2,(H,31,32)(H,26,27,28)/t16-,18- | PDB
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| n/a | n/a | 879 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040561
(CHEMBL3361174)Show SMILES COc1ccc(cc1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:18.22,wD:15.15,(2.14,-13.22,;2.14,-11.68,;3.48,-10.91,;4.81,-11.68,;6.14,-10.91,;6.14,-9.37,;4.81,-8.6,;3.48,-9.37,;7.48,-8.6,;7.48,-7.06,;8.81,-6.29,;10.14,-7.06,;10.14,-8.6,;11.48,-9.37,;12.81,-8.6,;14.14,-9.37,;14.14,-10.91,;15.48,-11.68,;16.81,-10.91,;16.81,-9.37,;15.48,-8.6,;18.14,-11.68,;19.48,-10.91,;18.14,-13.22,;8.81,-9.37,;8.81,-4.75,;7.48,-3.98,;7.48,-2.44,;8.81,-1.67,;10.14,-2.44,;10.14,-3.98,)| Show InChI InChI=1S/C25H27N3O3/c1-31-21-13-11-19(12-14-21)23-15-22(18-5-3-2-4-6-18)27-25(28-23)26-16-17-7-9-20(10-8-17)24(29)30/h2-6,11-15,17,20H,7-10,16H2,1H3,(H,29,30)(H,26,27,28)/t17-,20- | PDB
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| n/a | n/a | 921 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040543
(CHEMBL3361192)Show SMILES NNC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:4.3,wD:7.7,(60.66,-26.3,;60.66,-27.84,;59.32,-28.61,;59.32,-30.15,;58,-27.84,;56.66,-28.61,;55.32,-27.84,;55.32,-26.3,;53.99,-25.53,;53.99,-23.99,;52.66,-23.22,;51.32,-23.99,;49.99,-23.22,;48.66,-23.99,;48.66,-25.53,;47.32,-26.3,;47.32,-27.84,;45.99,-28.61,;44.66,-27.84,;44.66,-26.3,;45.99,-25.53,;49.99,-21.68,;51.32,-20.91,;52.66,-21.68,;51.32,-19.37,;49.99,-18.6,;49.99,-17.06,;51.32,-16.29,;52.66,-17.06,;52.66,-18.6,;56.66,-25.53,;58,-26.3,)| Show InChI InChI=1S/C25H30N6O/c26-31-24(32)21-13-11-19(12-14-21)17-28-25-29-22(20-9-5-2-6-10-20)15-23(30-25)27-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17,26H2,(H,31,32)(H2,27,28,29,30)/t19-,21- | PDB
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| n/a | n/a | 986 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040560
(CHEMBL3361175)Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC[C@H]2CC[C@@H](CC2)C(O)=O)n1)-c1ccccc1 |r,wU:20.24,wD:17.17,(25.97,-12.35,;27.45,-12.75,;28.22,-14.09,;26.68,-14.09,;28.79,-11.98,;30.12,-12.75,;31.45,-11.98,;31.45,-10.44,;30.12,-9.67,;28.79,-10.44,;32.79,-9.67,;32.79,-8.13,;34.13,-7.36,;35.45,-8.13,;35.45,-9.67,;36.79,-10.44,;38.12,-9.67,;39.46,-10.44,;39.46,-11.98,;40.79,-12.75,;42.12,-11.98,;42.12,-10.44,;40.79,-9.67,;43.46,-12.75,;44.79,-11.98,;43.46,-14.29,;34.13,-10.44,;34.13,-5.82,;32.79,-5.05,;32.79,-3.51,;34.13,-2.74,;35.45,-3.51,;35.45,-5.05,)| Show InChI InChI=1S/C25H27N3O4S/c1-33(31,32)21-13-11-19(12-14-21)23-15-22(18-5-3-2-4-6-18)27-25(28-23)26-16-17-7-9-20(10-8-17)24(29)30/h2-6,11-15,17,20H,7-10,16H2,1H3,(H,29,30)(H,26,27,28)/t17-,20- | PDB
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| n/a | n/a | 1.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
Transitional endoplasmic reticulum ATPase
(Homo sapiens (Human)) | BDBM50040554
(CHEMBL3361181)Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2cccnc2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(39.62,-42.6,;38.29,-43.37,;38.29,-44.91,;36.95,-42.6,;35.62,-43.37,;34.29,-42.6,;34.29,-41.06,;32.96,-40.3,;31.62,-41.06,;30.3,-40.3,;28.96,-41.06,;27.63,-40.3,;27.63,-38.76,;28.96,-37.99,;30.3,-38.76,;28.96,-36.45,;27.63,-35.68,;27.63,-34.14,;28.96,-33.37,;30.3,-34.14,;30.3,-35.68,;26.29,-41.06,;26.29,-42.6,;24.97,-43.37,;23.63,-42.6,;23.63,-41.06,;24.97,-40.3,;35.62,-40.3,;36.95,-41.06,)| Show InChI InChI=1S/C23H24N4O2/c28-22(29)18-10-8-16(9-11-18)14-25-23-26-20(17-5-2-1-3-6-17)13-21(27-23)19-7-4-12-24-15-19/h1-7,12-13,15-16,18H,8-11,14H2,(H,28,29)(H,25,26,27)/t16-,18- | PDB
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| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences S.r.l.
Curated by ChEMBL
| Assay Description
Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP for... |
J Med Chem 57: 10443-54 (2014)
Article DOI: 10.1021/jm501313x
BindingDB Entry DOI: 10.7270/Q2T1558Z |
More data for this
Ligand-Target Pair | |
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