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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'abet' and Initial = 'v'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-casein


(Bos taurus (bovine))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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>1n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to bovine beta-casein A1


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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>1n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to induced myeloid leukemia cell differentiation protein 1 (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Bcl-2-like protein 10 [11-204]


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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>1n/an/an/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-b (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50466393
PNG
(CHEMBL4277499)
Show SMILES Fc1ccc(cc1)-n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]cnc34)c(F)c2)c1=O
Show InChI InChI=1S/C24H15F2N5O3/c25-14-3-6-16(7-4-14)31-11-1-2-17(24(31)33)23(32)30-15-5-8-19(18(26)12-15)34-20-9-10-27-22-21(20)28-13-29-22/h1-13H,(H,30,32)(H,27,28,29)
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n/an/a 0.770n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide a...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50044472
PNG
(CHEMBL3313966)
Show SMILES [Cl-].[Cl-].O=C(C[n+]1ccccc1)N\N=C\c1ccc(\C=N\NC(=O)C[n+]2ccccc2)cc1
Show InChI InChI=1S/C22H20N6O2/c29-21(17-27-11-3-1-4-12-27)25-23-15-19-7-9-20(10-8-19)16-24-26-22(30)18-28-13-5-2-6-14-28/h1-16H,17-18H2/p+2
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n/an/a 2.30n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM27078
PNG
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
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n/an/a 5.90n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50466394
PNG
(CHEMBL4285809)
Show SMILES Fc1ccc(cc1)-n1cccc(C(=O)Nc2ccc(Oc3c(Br)cnc4[nH]cnc34)c(F)c2)c1=O
Show InChI InChI=1S/C24H14BrF2N5O3/c25-17-11-28-22-20(29-12-30-22)21(17)35-19-8-5-14(10-18(19)27)31-23(33)16-2-1-9-32(24(16)34)15-6-3-13(26)4-7-15/h1-12H,(H,31,33)(H,28,29,30)
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n/an/a 9n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Mer (578 to 872 residues) cytoplasmic domain expressed in Baculovirus system using poly (Glu-Ala-Tyr) pept...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50466392
PNG
(CHEMBL4285448)
Show SMILES CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1
Show InChI InChI=1S/C27H21F2N5O3/c1-15(2)24-32-23-22(11-12-30-25(23)33-24)37-21-10-7-17(14-20(21)29)31-26(35)19-4-3-13-34(27(19)36)18-8-5-16(28)6-9-18/h3-15H,1-2H3,(H,31,35)(H,30,32,33)
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n/an/a 40n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Mer (578 to 872 residues) cytoplasmic domain expressed in Baculovirus system using poly (Glu-Ala-Tyr) pept...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Glutathione S-transferase Mu 1


(Mus musculus)
BDBM50044547
PNG
(CHEMBL3314090)
Show SMILES C[C@H](NC(=O)c1cccc(c1)C(=O)N[C@@H](C)C(=O)N\N=C\c1ccc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c(c1)[N+]([O-])=O)C(=O)N\N=C\c1ccc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C48H56N14O20S2/c1-23(41(69)59-53-17-25-6-10-35(33(14-25)61(79)80)83-21-31(45(73)51-19-39(65)66)57-37(63)12-8-29(49)47(75)76)55-43(71)27-4-3-5-28(16-27)44(72)56-24(2)42(70)60-54-18-26-7-11-36(34(15-26)62(81)82)84-22-32(46(74)52-20-40(67)68)58-38(64)13-9-30(50)48(77)78/h3-7,10-11,14-18,23-24,29-32H,8-9,12-13,19-22,49-50H2,1-2H3,(H,51,73)(H,52,74)(H,55,71)(H,56,72)(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,65,66)(H,67,68)(H,75,76)(H,77,78)/b53-17+,54-18+/t23-,24-,29-,30-,31-,32-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of mouse GSTM1-1


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM27078
PNG
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
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n/an/a 52n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50466392
PNG
(CHEMBL4285448)
Show SMILES CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1
Show InChI InChI=1S/C27H21F2N5O3/c1-15(2)24-32-23-22(11-12-30-25(23)33-24)37-21-10-7-17(14-20(21)29)31-26(35)19-4-3-13-34(27(19)36)18-8-5-16(28)6-9-18/h3-15H,1-2H3,(H,31,35)(H,30,32,33)
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n/an/a 70n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide a...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM36511
PNG
(5-((2-Carboxy-1H-benzo[g]indol-1-yl)methyl)isoxazo...)
Show SMILES OC(=O)c1cc(Cn2c(cc3ccc4ccccc4c23)C(O)=O)on1
Show InChI InChI=1S/C18H12N2O5/c21-17(22)14-8-12(25-19-14)9-20-15(18(23)24)7-11-6-5-10-3-1-2-4-13(10)16(11)20/h1-8H,9H2,(H,21,22)(H,23,24)
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n/an/a 80n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50466393
PNG
(CHEMBL4277499)
Show SMILES Fc1ccc(cc1)-n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]cnc34)c(F)c2)c1=O
Show InChI InChI=1S/C24H15F2N5O3/c25-14-3-6-16(7-4-14)31-11-1-2-17(24(31)33)23(32)30-15-5-8-19(18(26)12-15)34-20-9-10-27-22-21(20)28-13-29-22/h1-13H,(H,30,32)(H,27,28,29)
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n/an/a 90n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Mer (578 to 872 residues) cytoplasmic domain expressed in Baculovirus system using poly (Glu-Ala-Tyr) pept...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 200n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50466394
PNG
(CHEMBL4285809)
Show SMILES Fc1ccc(cc1)-n1cccc(C(=O)Nc2ccc(Oc3c(Br)cnc4[nH]cnc34)c(F)c2)c1=O
Show InChI InChI=1S/C24H14BrF2N5O3/c25-17-11-28-22-20(29-12-30-22)21(17)35-19-8-5-14(10-18(19)27)31-23(33)16-2-1-9-32(24(16)34)15-6-3-13(26)4-7-15/h1-12H,(H,31,33)(H,28,29,30)
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n/an/a 270n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50466393
PNG
(CHEMBL4277499)
Show SMILES Fc1ccc(cc1)-n1cccc(C(=O)Nc2ccc(Oc3ccnc4[nH]cnc34)c(F)c2)c1=O
Show InChI InChI=1S/C24H15F2N5O3/c25-14-3-6-16(7-4-14)31-11-1-2-17(24(31)33)23(32)30-15-5-8-19(18(26)12-15)34-20-9-10-27-22-21(20)28-13-29-22/h1-13H,(H,30,32)(H,27,28,29)
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n/an/a 690n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM24637
PNG
(2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole | JMC52379...)
Show SMILES c1cc(n[nH]1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
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n/an/a 910n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of Aurora A (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50466394
PNG
(CHEMBL4285809)
Show SMILES Fc1ccc(cc1)-n1cccc(C(=O)Nc2ccc(Oc3c(Br)cnc4[nH]cnc34)c(F)c2)c1=O
Show InChI InChI=1S/C24H14BrF2N5O3/c25-17-11-28-22-20(29-12-30-22)21(17)35-19-8-5-14(10-18(19)27)31-23(33)16-2-1-9-32(24(16)34)15-6-3-13(26)4-7-15/h1-12H,(H,31,33)(H,28,29,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide a...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50466392
PNG
(CHEMBL4285448)
Show SMILES CC(C)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1
Show InChI InChI=1S/C27H21F2N5O3/c1-15(2)24-32-23-22(11-12-30-25(23)33-24)37-21-10-7-17(14-20(21)29)31-26(35)19-4-3-13-34(27(19)36)18-8-5-16(28)6-9-18/h3-15H,1-2H3,(H,31,35)(H,30,32,33)
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n/an/a 4.70E+3n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50555693
PNG
(CHEMBL4800229)
Show SMILES Oc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2C(=O)NCCc2ccc(O)c(O)c2)cc1
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n/an/a 4.82E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and mea...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112600
BindingDB Entry DOI: 10.7270/Q2DR3059
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50555693
PNG
(CHEMBL4800229)
Show SMILES Oc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2C(=O)NCCc2ccc(O)c(O)c2)cc1
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TBA

Assay Description
Inhibition of CYP2D6 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and mea...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112600
BindingDB Entry DOI: 10.7270/Q2DR3059
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50555692
PNG
(CHEMBL4800549)
Show SMILES CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2D6 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and mea...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112600
BindingDB Entry DOI: 10.7270/Q2DR3059
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM26197
PNG
(CHEMBL112 | N-(4-hydroxyphenyl)acetamide | Norco |...)
Show SMILES CC(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
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TBA

Assay Description
Inhibition of CYP2D6 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and mea...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112600
BindingDB Entry DOI: 10.7270/Q2DR3059
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM26197
PNG
(CHEMBL112 | N-(4-hydroxyphenyl)acetamide | Norco |...)
Show SMILES CC(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and mea...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112600
BindingDB Entry DOI: 10.7270/Q2DR3059
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50555692
PNG
(CHEMBL4800549)
Show SMILES CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1
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TBA

Assay Description
Inhibition of CYP3A4 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and mea...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112600
BindingDB Entry DOI: 10.7270/Q2DR3059
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM24637
PNG
(2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole | JMC52379...)
Show SMILES c1cc(n[nH]1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50466391
PNG
(CHEMBL4293688)
Show SMILES Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
Show InChI InChI=1S/C25H17F2N5O3/c1-14-12-28-23-21(29-13-30-23)22(14)35-20-9-6-16(11-19(20)27)31-24(33)18-3-2-10-32(25(18)34)17-7-4-15(26)5-8-17/h2-13H,1H3,(H,31,33)(H,28,29,30)
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PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide a...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))
BDBM50466391
PNG
(CHEMBL4293688)
Show SMILES Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
Show InChI InChI=1S/C25H17F2N5O3/c1-14-12-28-23-21(29-13-30-23)22(14)35-20-9-6-16(11-19(20)27)31-24(33)18-3-2-10-32(25(18)34)17-7-4-15(26)5-8-17/h2-13H,1H3,(H,31,33)(H,28,29,30)
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PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50466391
PNG
(CHEMBL4293688)
Show SMILES Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
Show InChI InChI=1S/C25H17F2N5O3/c1-14-12-28-23-21(29-13-30-23)22(14)35-20-9-6-16(11-19(20)27)31-24(33)18-3-2-10-32(25(18)34)17-7-4-15(26)5-8-17/h2-13H,1H3,(H,31,33)(H,28,29,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



PSL Research University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human Mer (578 to 872 residues) cytoplasmic domain expressed in Baculovirus system using poly (Glu-Ala-Tyr) pept...


Bioorg Med Chem 26: 5510-5530 (2018)


Article DOI: 10.1016/j.bmc.2018.09.031
BindingDB Entry DOI: 10.7270/Q27S7RGR
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM36501
PNG
(2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic a...)
Show SMILES Cc1c(CC(O)=O)sc2ccc(Cl)cc12
Show InChI InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
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n/an/a>5.00E+8n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM36500
PNG
(2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid, 1 | ...)
Show SMILES OC(=O)Cc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
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n/an/a>5.00E+8n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM36503
PNG
((S)-1-((Benzyloxy)carbonyl)indoline-2-carboxylic a...)
Show SMILES OC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1
Show InChI InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m0/s1
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n/an/a>5.00E+8n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM36502
PNG
(2-(6-Methoxybenzofuran-3-yl)acetic acid, 3 | CID73...)
Show SMILES COc1ccc2c(CC(O)=O)coc2c1
Show InChI InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
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n/an/a>5.00E+8n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50044549
PNG
(CHEMBL3314093)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@H](c3ccccc3)c2cc1OC |r|
Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m1/s1
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n/an/an/a 0n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50044548
PNG
(CHEMBL3314092)
Show SMILES COc1cc2CCN(CCCCCCc3cnnn3CCNc3c4CCCCc4nc4ccccc34)[C@@H](c3ccccc3)c2cc1OC |r|
Show InChI InChI=1S/C40H48N6O2/c1-47-37-26-30-21-24-45(40(29-14-6-5-7-15-29)34(30)27-38(37)48-2)23-13-4-3-8-16-31-28-42-44-46(31)25-22-41-39-32-17-9-11-19-35(32)43-36-20-12-10-18-33(36)39/h5-7,9,11,14-15,17,19,26-28,40H,3-4,8,10,12-13,16,18,20-25H2,1-2H3,(H,41,43)/t40-/m0/s1
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Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Binding affinity to acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50044550
PNG
(CHEMBL3314097)
Show SMILES [H][C@@]12CS[C@H](CCCCC(=O)NCCNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)C(CCCCCCCCn3cc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)nn3)NC(=O)CCCc3cn(CCCCCCCCC(NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O)nn3)C(C)C)[C@]1([H])NC(=O)N2 |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair