Found 21 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50033755 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 |
|---|
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350728
(CHEMBL1818291)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)| Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-21-13-11-20(12-14-21)18-32-28(35)25-16-27(23-8-6-7-22(15-23)17-31)34-26-10-5-4-9-24(25)26/h4-10,15-16,20-21H,11-14,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,21- | PDB
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| CHEMBL
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PC sid
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| Article
PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350748
(CHEMBL1818297)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN)CC2)CC1 |r,wU:9.8,wD:12.12,(42.97,-14.06,;44.3,-13.29,;44.3,-11.75,;42.96,-12.52,;45.64,-14.05,;46.97,-13.28,;46.97,-11.74,;48.31,-14.05,;48.31,-15.59,;49.65,-16.35,;50.98,-15.58,;52.31,-16.35,;52.31,-17.89,;53.64,-18.67,;53.64,-20.21,;54.97,-20.98,;56.31,-20.21,;54.97,-22.52,;56.3,-23.28,;56.31,-24.82,;54.97,-25.6,;53.63,-24.82,;52.31,-25.58,;50.99,-24.82,;50.99,-23.28,;52.32,-22.52,;53.64,-23.29,;57.63,-25.58,;57.64,-27.13,;58.97,-27.89,;60.3,-27.12,;61.64,-27.89,;61.65,-29.43,;62.98,-30.19,;60.3,-25.57,;58.96,-24.81,;50.98,-18.66,;49.65,-17.89,)| Show InChI InChI=1S/C30H45N5O3/c1-30(2,3)38-29(37)33-20-23-10-8-22(9-11-23)19-32-28(36)25-18-27(34-26-7-5-4-6-24(25)26)35-16-13-21(12-15-31)14-17-35/h4-7,18,21-23H,8-17,19-20,31H2,1-3H3,(H,32,36)(H,33,37)/t22-,23- | PDB
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| n/a | n/a | 780 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350753
(CHEMBL1818303)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OCC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(58.23,-15.48,;58.23,-13.94,;59.57,-13.17,;56.9,-13.17,;56.9,-11.63,;55.57,-10.86,;54.23,-11.62,;52.9,-10.86,;52.91,-9.33,;54.23,-8.54,;55.57,-9.31,;51.57,-8.56,;51.56,-7.01,;50.23,-6.25,;50.22,-4.71,;51.55,-3.94,;48.88,-3.95,;48.87,-2.41,;47.54,-1.65,;47.53,-.1,;46.2,.66,;44.86,-.11,;43.53,.66,;43.53,2.2,;42.19,2.97,;42.19,4.51,;40.86,2.2,;39.52,2.96,;38.19,2.19,;36.86,2.96,;38.19,.65,;36.85,1.43,;44.87,-1.65,;46.2,-2.42,;48.9,-7.03,;47.57,-6.26,;46.24,-7.03,;46.24,-8.58,;47.57,-9.35,;48.9,-8.57,;50.24,-9.33,)| Show InChI InChI=1S/C33H51N5O3/c1-33(2,3)23-41-32(40)35-22-26-12-10-25(11-13-26)21-34-31(39)28-20-30(36-29-9-7-6-8-27(28)29)38-18-15-24(16-19-38)14-17-37(4)5/h6-9,20,24-26H,10-19,21-23H2,1-5H3,(H,34,39)(H,35,40)/t25-,26- | PDB
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| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350750
(CHEMBL1818300)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1 |r,wU:9.8,wD:12.12,(30.79,-33.91,;32.12,-33.14,;32.12,-31.6,;30.78,-32.37,;33.46,-33.9,;34.79,-33.13,;34.79,-31.59,;36.13,-33.9,;36.13,-35.44,;37.47,-36.2,;38.8,-35.43,;40.12,-36.2,;40.12,-37.74,;41.46,-38.51,;41.46,-40.05,;42.79,-40.83,;44.12,-40.06,;42.79,-42.37,;44.12,-43.13,;44.12,-44.66,;42.78,-45.44,;41.45,-44.67,;40.12,-45.43,;38.8,-44.66,;38.8,-43.12,;40.13,-42.36,;41.46,-43.13,;45.45,-45.43,;45.45,-46.97,;46.78,-47.74,;48.12,-46.97,;49.45,-47.73,;50.78,-46.96,;52.12,-47.72,;52.52,-49.2,;54.01,-48.8,;55.35,-49.57,;53.61,-47.31,;48.11,-45.42,;46.77,-44.66,;38.8,-38.51,;37.47,-37.74,)| Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25- | PDB
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| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350739
(CHEMBL1818194)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccncc2)CC1 |r,wU:9.8,wD:12.12,(19.57,-29.47,;20.91,-28.69,;20.9,-27.15,;19.57,-27.92,;22.24,-29.46,;23.58,-28.68,;23.57,-27.14,;24.91,-29.45,;24.92,-30.99,;26.26,-31.76,;27.59,-30.98,;28.92,-31.76,;28.92,-33.3,;30.25,-34.07,;30.25,-35.62,;31.58,-36.39,;32.92,-35.62,;31.58,-37.93,;32.91,-38.69,;32.91,-40.23,;31.57,-41,;30.24,-40.23,;28.92,-40.99,;27.59,-40.23,;27.59,-38.69,;28.93,-37.93,;30.25,-38.7,;34.24,-40.99,;34.24,-42.54,;35.58,-43.3,;36.91,-42.53,;36.91,-40.98,;35.57,-40.22,;27.59,-34.06,;26.26,-33.3,)| Show InChI InChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)31-18-20-10-8-19(9-11-20)17-30-26(33)23-16-25(21-12-14-29-15-13-21)32-24-7-5-4-6-22(23)24/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,30,33)(H,31,34)/t19-,20- | PDB
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PC sid
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| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350747
(CHEMBL1818296)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(43.4,-32.84,;43.39,-31.3,;44.72,-30.52,;42.06,-30.53,;42.05,-28.99,;40.71,-28.23,;39.38,-29,;38.05,-28.23,;38.04,-26.69,;39.37,-25.92,;40.71,-26.68,;36.72,-25.92,;36.71,-24.39,;35.38,-23.63,;35.38,-22.09,;36.72,-21.32,;34.05,-21.31,;34.05,-19.77,;32.72,-19,;32.72,-17.46,;31.39,-16.68,;30.06,-17.46,;28.73,-16.7,;28.72,-15.15,;27.38,-14.39,;27.38,-12.85,;26.05,-15.16,;24.72,-14.4,;23.38,-15.17,;24.71,-12.86,;23.38,-13.62,;30.06,-19,;31.39,-19.77,;34.05,-24.39,;32.73,-23.62,;31.4,-24.38,;31.4,-25.92,;32.72,-26.69,;34.04,-25.93,;35.38,-26.7,)| Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25- | PDB
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| Article
PubMed
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350744
(CHEMBL1818293)Show SMILES CN(C)CCn1cc(cn1)-c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:20.21,wD:17.17,(63.93,-12.54,;62.4,-12.38,;61.49,-13.63,;61.77,-10.98,;60.24,-10.82,;59.61,-9.41,;58.11,-9.09,;57.94,-7.57,;59.35,-6.94,;60.38,-8.08,;56.61,-6.81,;56.61,-5.27,;55.28,-4.51,;55.28,-2.97,;56.61,-2.2,;53.95,-2.2,;53.95,-.66,;52.61,.12,;52.61,1.66,;51.28,2.43,;49.96,1.66,;48.62,2.42,;48.61,3.96,;47.28,4.73,;47.27,6.27,;45.95,3.96,;44.61,4.72,;43.28,3.95,;44.6,6.26,;43.27,5.49,;49.96,.12,;51.28,-.65,;53.95,-5.28,;52.62,-4.51,;51.29,-5.27,;51.29,-6.81,;52.61,-7.57,;53.94,-6.81,;55.27,-7.58,)| Show InChI InChI=1S/C30H42N6O3/c1-30(2,3)39-29(38)32-18-22-12-10-21(11-13-22)17-31-28(37)25-16-27(34-26-9-7-6-8-24(25)26)23-19-33-36(20-23)15-14-35(4)5/h6-9,16,19-22H,10-15,17-18H2,1-5H3,(H,31,37)(H,32,38)/t21-,22- | PDB
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PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350742
(CHEMBL1615283)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccc(CN)cc2)CC1 |r,wU:9.8,wD:12.12,(10.59,-6.18,;9.25,-5.41,;10.02,-4.07,;8.48,-6.74,;7.92,-4.64,;6.58,-5.41,;6.58,-6.95,;5.25,-4.64,;3.92,-5.41,;2.58,-4.64,;1.25,-5.41,;-.08,-4.64,;-.08,-3.1,;-1.42,-2.33,;-1.42,-.79,;-2.75,-.02,;-4.09,-.79,;-2.75,1.52,;-4.09,2.29,;-4.09,3.83,;-2.75,4.6,;-1.42,3.83,;-.08,4.6,;1.25,3.83,;1.25,2.29,;-.08,1.52,;-1.42,2.29,;-5.42,4.6,;-6.75,3.83,;-8.09,4.6,;-8.09,6.14,;-9.42,6.91,;-10.75,6.14,;-6.75,6.91,;-5.42,6.14,;1.25,-2.33,;2.58,-3.1,)| Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22- | PDB
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PC sid
PDB
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Similars
| Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350740
(CHEMBL1818195)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cn[nH]c2)CC1 |r,wU:9.8,wD:12.12,(32.95,-30.15,;34.28,-29.38,;34.28,-27.84,;32.94,-28.61,;35.62,-30.14,;36.95,-29.37,;36.95,-27.83,;38.29,-30.14,;38.29,-31.68,;39.63,-32.44,;40.96,-31.67,;42.29,-32.44,;42.29,-33.98,;43.62,-34.76,;43.62,-36.3,;44.95,-37.07,;46.29,-36.3,;44.95,-38.61,;46.28,-39.37,;46.29,-40.91,;44.95,-41.68,;43.61,-40.91,;42.29,-41.67,;40.97,-40.91,;40.97,-39.37,;42.3,-38.61,;43.62,-39.38,;47.62,-41.67,;47.79,-43.2,;49.3,-43.52,;50.06,-42.18,;49.03,-41.04,;40.96,-34.75,;39.63,-33.98,)| Show InChI InChI=1S/C26H33N5O3/c1-26(2,3)34-25(33)28-14-18-10-8-17(9-11-18)13-27-24(32)21-12-23(19-15-29-30-16-19)31-22-7-5-4-6-20(21)22/h4-7,12,15-18H,8-11,13-14H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)/t17-,18- | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350746
(CHEMBL1818295)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCO)CC2)CC1 |r,wU:9.8,wD:12.12,(5.98,-14.79,;7.31,-14.02,;7.31,-12.48,;5.97,-13.25,;8.65,-14.79,;9.98,-14.01,;9.98,-12.47,;11.32,-14.78,;11.32,-16.32,;12.66,-17.09,;13.99,-16.31,;15.32,-17.09,;15.32,-18.63,;16.65,-19.4,;16.65,-20.94,;17.98,-21.71,;19.32,-20.94,;17.98,-23.25,;19.31,-24.01,;19.32,-25.55,;17.98,-26.33,;16.64,-25.55,;15.32,-26.31,;14,-25.55,;14,-24.01,;15.33,-23.25,;16.65,-24.02,;20.64,-26.32,;20.65,-27.86,;21.98,-28.63,;23.31,-27.85,;24.65,-28.62,;24.66,-30.16,;25.99,-30.92,;23.31,-26.3,;21.97,-25.54,;13.99,-19.39,;12.66,-18.63,)| Show InChI InChI=1S/C30H44N4O4/c1-30(2,3)38-29(37)32-20-23-10-8-22(9-11-23)19-31-28(36)25-18-27(33-26-7-5-4-6-24(25)26)34-15-12-21(13-16-34)14-17-35/h4-7,18,21-23,35H,8-17,19-20H2,1-3H3,(H,31,36)(H,32,37)/t22-,23- | PDB
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| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350743
(CHEMBL1818292)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccc(cc2)C(O)=O)CC1 |r,wU:9.8,wD:12.12,(23.09,6.93,;24.42,7.7,;24.42,9.25,;23.08,8.47,;25.76,6.94,;27.09,7.71,;27.09,9.25,;28.43,6.94,;28.43,5.4,;29.77,4.64,;31.1,5.41,;32.43,4.64,;32.43,3.1,;33.76,2.32,;33.76,.78,;35.09,.01,;36.43,.78,;35.09,-1.53,;36.42,-2.29,;36.43,-3.83,;35.09,-4.6,;33.75,-3.83,;32.43,-4.59,;31.11,-3.83,;31.11,-2.29,;32.44,-1.53,;33.76,-2.3,;37.75,-4.59,;37.75,-6.14,;39.09,-6.9,;40.42,-6.13,;40.42,-4.58,;39.08,-3.82,;41.76,-6.9,;43.09,-6.12,;41.77,-8.44,;31.1,2.33,;29.77,3.1,)| Show InChI InChI=1S/C30H35N3O5/c1-30(2,3)38-29(37)32-18-20-10-8-19(9-11-20)17-31-27(34)24-16-26(33-25-7-5-4-6-23(24)25)21-12-14-22(15-13-21)28(35)36/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,31,34)(H,32,37)(H,35,36)/t19-,20- | PDB
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| n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350749
(CHEMBL1818298)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CN)CC2)CC1 |r,wU:9.8,wD:12.12,(-9.87,-35.11,;-8.54,-34.34,;-8.54,-32.8,;-9.88,-33.57,;-7.2,-35.11,;-5.87,-34.33,;-5.87,-32.79,;-4.53,-35.1,;-4.53,-36.64,;-3.19,-37.41,;-1.86,-36.63,;-.53,-37.41,;-.53,-38.95,;.8,-39.72,;.8,-41.26,;2.13,-42.03,;3.47,-41.26,;2.13,-43.57,;3.46,-44.33,;3.47,-45.87,;2.13,-46.65,;.79,-45.87,;-.53,-46.63,;-1.85,-45.87,;-1.85,-44.33,;-.52,-43.57,;.8,-44.34,;4.79,-46.64,;4.79,-48.18,;6.13,-48.95,;7.46,-48.17,;8.8,-48.94,;8.81,-50.48,;7.46,-46.62,;6.12,-45.86,;-1.86,-39.71,;-3.19,-38.95,)| Show InChI InChI=1S/C29H43N5O3/c1-29(2,3)37-28(36)32-19-22-10-8-21(9-11-22)18-31-27(35)24-16-26(33-25-7-5-4-6-23(24)25)34-14-12-20(17-30)13-15-34/h4-7,16,20-22H,8-15,17-19,30H2,1-3H3,(H,31,35)(H,32,36)/t21-,22- | PDB
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| n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350755
(CHEMBL1818299)Show SMILES CN(C)CCOC1CN(C1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:20.21,wD:17.17,(31.97,-47.6,;30.63,-46.83,;30.63,-45.29,;29.3,-47.6,;27.96,-46.83,;26.63,-47.6,;25.29,-46.83,;23.81,-47.23,;23.42,-45.76,;24.9,-45.35,;22.09,-44.99,;22.09,-43.46,;20.76,-42.69,;20.76,-41.15,;22.1,-40.39,;19.43,-40.38,;19.43,-38.84,;18.1,-38.07,;18.1,-36.53,;16.77,-35.75,;15.44,-36.53,;14.1,-35.76,;14.1,-34.22,;12.76,-33.45,;12.75,-31.91,;11.43,-34.23,;10.09,-33.46,;8.76,-34.24,;10.09,-31.92,;8.75,-32.69,;15.44,-38.07,;16.77,-38.83,;19.43,-43.46,;18.11,-42.69,;16.77,-43.45,;16.77,-44.99,;18.1,-45.76,;19.42,-45,;20.75,-45.77,)| Show InChI InChI=1S/C30H45N5O4/c1-30(2,3)39-29(37)32-18-22-12-10-21(11-13-22)17-31-28(36)25-16-27(33-26-9-7-6-8-24(25)26)35-19-23(20-35)38-15-14-34(4)5/h6-9,16,21-23H,10-15,17-20H2,1-5H3,(H,31,36)(H,32,37)/t21-,22- | PDB
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| n/a | n/a | 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350745
(CHEMBL1818294)Show SMILES CN(C)CCN1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(5.51,-31.62,;5.5,-30.07,;6.83,-29.3,;4.16,-29.31,;4.16,-27.77,;2.82,-27,;1.49,-27.77,;.15,-27.01,;.15,-25.46,;1.48,-24.69,;2.81,-25.45,;-1.18,-24.7,;-1.18,-23.16,;-2.51,-22.4,;-2.51,-20.86,;-1.18,-20.09,;-3.85,-20.08,;-3.84,-18.54,;-5.18,-17.77,;-5.18,-16.23,;-6.51,-15.45,;-7.84,-16.23,;-9.18,-15.46,;-9.18,-13.92,;-10.53,-13.15,;-10.54,-11.61,;-11.85,-13.93,;-13.19,-13.16,;-14.52,-13.94,;-13.2,-11.62,;-14.53,-12.39,;-7.84,-17.77,;-6.51,-18.53,;-3.85,-23.17,;-5.17,-22.4,;-6.5,-23.16,;-6.5,-24.7,;-5.18,-25.46,;-3.85,-24.7,;-2.52,-25.47,)| Show InChI InChI=1S/C31H48N6O3/c1-31(2,3)40-30(39)33-22-24-12-10-23(11-13-24)21-32-29(38)26-20-28(34-27-9-7-6-8-25(26)27)37-18-16-36(17-19-37)15-14-35(4)5/h6-9,20,23-24H,10-19,21-22H2,1-5H3,(H,32,38)(H,33,39)/t23-,24- | PDB
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| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350752
(CHEMBL1818302)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC3CCOCC3)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(33.6,-14.34,;33.6,-12.8,;34.93,-12.03,;32.26,-12.03,;32.26,-10.49,;30.93,-9.72,;29.59,-10.48,;28.26,-9.72,;28.27,-8.19,;29.59,-7.4,;30.93,-8.17,;26.93,-7.42,;26.92,-5.87,;25.59,-5.11,;25.58,-3.57,;26.91,-2.8,;24.24,-2.81,;24.23,-1.27,;22.9,-.51,;22.89,1.04,;21.56,1.8,;20.22,1.03,;18.89,1.8,;18.89,3.34,;17.55,4.11,;17.55,5.65,;16.22,3.34,;14.88,4.1,;14.89,5.65,;13.56,6.41,;12.22,5.65,;12.22,4.11,;13.56,3.33,;20.23,-.51,;21.57,-1.28,;24.26,-5.88,;22.93,-5.12,;21.6,-5.89,;21.6,-7.43,;22.93,-8.21,;24.26,-7.43,;25.6,-8.19,)| Show InChI InChI=1S/C33H49N5O4/c1-37(2)16-11-24-12-17-38(18-13-24)31-21-29(28-5-3-4-6-30(28)36-31)32(39)34-22-25-7-9-26(10-8-25)23-35-33(40)42-27-14-19-41-20-15-27/h3-6,21,24-27H,7-20,22-23H2,1-2H3,(H,34,39)(H,35,40)/t25-,26- | PDB
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| n/a | n/a | 6.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350734
(CHEMBL1818189)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2ccnc(c2)-c2ccccc2)CC1 |r,wU:9.8,wD:12.12,(9.28,-12.46,;10.62,-11.69,;10.61,-10.15,;9.28,-10.92,;11.95,-12.46,;13.28,-11.68,;13.28,-10.14,;14.62,-12.45,;14.62,-13.99,;15.96,-14.75,;17.29,-13.98,;18.62,-14.75,;18.62,-16.29,;19.95,-17.07,;19.95,-18.61,;21.28,-19.38,;22.62,-18.61,;21.28,-20.92,;19.95,-21.69,;19.94,-23.22,;21.27,-23.99,;22.61,-23.21,;22.61,-21.68,;23.94,-23.98,;23.94,-25.52,;25.28,-26.29,;26.61,-25.52,;26.6,-23.97,;25.27,-23.21,;17.29,-17.06,;15.96,-16.29,)| Show InChI InChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)28-17-19-11-9-18(10-12-19)16-27-23(29)21-13-14-26-22(15-21)20-7-5-4-6-8-20/h4-8,13-15,18-19H,9-12,16-17H2,1-3H3,(H,27,29)(H,28,30)/t18-,19- | PDB
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| n/a | n/a | 6.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350751
(CHEMBL1818301)Show SMILES CCOC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN(C)C)CC2)CC1 |r,wU:7.6,wD:10.10,(-8.16,2.85,;-6.83,3.62,;-5.49,2.85,;-4.16,3.62,;-4.16,5.16,;-2.83,2.85,;-2.82,1.31,;-1.49,.55,;-.15,1.32,;1.18,.55,;1.19,-.99,;2.52,-1.76,;2.53,-3.3,;3.87,-4.06,;5.2,-3.28,;3.88,-5.6,;5.21,-6.36,;5.22,-7.91,;3.89,-8.68,;2.55,-7.91,;1.22,-8.69,;-.11,-7.92,;-.11,-6.38,;1.22,-5.61,;2.55,-6.37,;6.56,-8.67,;6.55,-10.21,;7.88,-10.97,;9.22,-10.2,;10.55,-10.97,;10.55,-12.51,;11.88,-13.28,;11.88,-14.82,;13.22,-12.51,;9.22,-8.66,;7.88,-7.89,;-.15,-1.77,;-1.48,-1,)| Show InChI InChI=1S/C30H45N5O3/c1-4-38-30(37)32-21-24-11-9-23(10-12-24)20-31-29(36)26-19-28(33-27-8-6-5-7-25(26)27)35-17-14-22(15-18-35)13-16-34(2)3/h5-8,19,22-24H,4,9-18,20-21H2,1-3H3,(H,31,36)(H,32,37)/t23-,24- | PDB
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| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350735
(CHEMBL1818190)Show SMILES Cc1cc(cc(n1)-c1ccccc1)C(=O)NC[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1 |r,wU:20.22,wD:17.18,(34.77,-24.46,;36.11,-23.69,;36.12,-22.16,;37.45,-21.39,;38.78,-22.15,;38.78,-23.69,;37.44,-24.46,;40.11,-24.45,;40.11,-25.99,;41.45,-26.76,;42.78,-25.99,;42.77,-24.44,;41.44,-23.68,;37.45,-19.85,;38.79,-19.08,;36.12,-19.08,;36.12,-17.54,;34.79,-16.77,;34.79,-15.23,;33.46,-14.45,;32.13,-15.23,;30.79,-14.46,;30.79,-12.92,;29.45,-12.15,;29.45,-10.61,;28.12,-12.93,;26.79,-12.16,;25.46,-12.94,;26.78,-10.62,;25.45,-11.39,;32.13,-16.77,;33.46,-17.53,)| Show InChI InChI=1S/C26H35N3O3/c1-18-14-22(15-23(29-18)21-8-6-5-7-9-21)24(30)27-16-19-10-12-20(13-11-19)17-28-25(31)32-26(2,3)4/h5-9,14-15,19-20H,10-13,16-17H2,1-4H3,(H,27,30)(H,28,31)/t19-,20- | PDB
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| n/a | n/a | 8.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350754
(CHEMBL1817676)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](COC(=O)NC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(13.42,-34.17,;13.42,-32.63,;14.76,-31.86,;12.09,-31.86,;12.09,-30.32,;10.76,-29.55,;9.42,-30.32,;8.09,-29.56,;8.1,-28.02,;9.42,-27.24,;10.75,-28.01,;6.76,-27.26,;6.75,-25.71,;5.42,-24.95,;5.41,-23.41,;6.74,-22.63,;4.07,-22.65,;4.06,-21.11,;2.73,-20.34,;2.72,-18.8,;1.39,-18.04,;.05,-18.81,;-1.28,-18.04,;-1.29,-16.5,;-2.62,-15.73,;-2.62,-14.19,;-3.95,-16.5,;-5.29,-15.73,;-5.29,-14.19,;-6.62,-16.5,;-6.62,-14.96,;.06,-20.35,;1.39,-21.12,;4.09,-25.72,;2.76,-24.96,;1.43,-25.73,;1.43,-27.27,;2.76,-28.04,;4.09,-27.26,;5.43,-28.03,)| Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)35-31(39)40-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(34-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,35,39)/t24-,25- | PDB
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| n/a | n/a | 9.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350737
(CHEMBL1818192)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(Cl)nc3ccccc23)CC1 |r,wU:9.8,wD:12.12,(-8.21,-30.81,;-6.87,-30.03,;-6.88,-28.49,;-8.21,-29.26,;-5.54,-30.8,;-4.2,-30.03,;-4.21,-28.48,;-2.87,-30.79,;-2.86,-32.33,;-1.53,-33.1,;-.2,-32.32,;1.13,-33.1,;1.13,-34.64,;2.47,-35.41,;2.46,-36.95,;3.8,-37.73,;5.13,-36.96,;3.8,-39.27,;5.13,-40.03,;5.13,-41.57,;6.47,-42.33,;3.79,-42.34,;2.46,-41.57,;1.13,-42.33,;-.19,-41.56,;-.19,-40.02,;1.14,-39.26,;2.46,-40.03,;-.2,-35.4,;-1.53,-34.64,)| Show InChI InChI=1S/C23H30ClN3O3/c1-23(2,3)30-22(29)26-14-16-10-8-15(9-11-16)13-25-21(28)18-12-20(24)27-19-7-5-4-6-17(18)19/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,25,28)(H,26,29)/t15-,16- | PDB
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| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350741
(CHEMBL1818290)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCNCC2)CC1 |r,wU:9.8,wD:12.12,(47.1,-29.44,;48.43,-28.67,;48.42,-27.13,;47.09,-27.9,;49.76,-29.44,;51.1,-28.66,;51.09,-27.12,;52.43,-29.43,;52.44,-30.97,;53.78,-31.74,;55.11,-30.96,;56.44,-31.74,;56.44,-33.28,;57.77,-34.05,;57.77,-35.59,;59.1,-36.37,;60.44,-35.6,;59.1,-37.91,;60.43,-38.67,;60.44,-40.21,;59.09,-40.98,;57.76,-40.21,;56.44,-40.97,;55.11,-40.21,;55.11,-38.67,;56.45,-37.9,;57.77,-38.68,;61.76,-40.97,;61.77,-42.52,;63.1,-43.28,;64.44,-42.51,;64.43,-40.96,;63.09,-40.2,;55.11,-34.04,;53.78,-33.28,)| Show InChI InChI=1S/C27H39N5O3/c1-27(2,3)35-26(34)30-18-20-10-8-19(9-11-20)17-29-25(33)22-16-24(32-14-12-28-13-15-32)31-23-7-5-4-6-21(22)23/h4-7,16,19-20,28H,8-15,17-18H2,1-3H3,(H,29,33)(H,30,34)/t19-,20- | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
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