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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'rydberg' and Initial = 'eh'   
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
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 1.5n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM9047
PNG
(Bis-THA inhibitor 5 | CHEMBL73800 | Hexylene-Linke...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H38N4/c1(11-21-33-31-23-13-3-7-17-27(23)35-28-18-8-4-14-24(28)31)2-12-22-34-32-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)32/h3,5,7,9,13,15,17,19H,1-2,4,6,8,10-12,14,16,18,20-22H2,(H,33,35)(H,34,36)
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n/an/a 3.80n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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n/an/a 7.80n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 9n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35570
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 19)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23
Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2
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n/an/a<14n/a 2.20E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (M414T)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 16n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35563
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 12)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Cl)c1
Show InChI InChI=1S/C20H15ClN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 19n/a 3.80E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 20n/a 7.10E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS5B Polymerase Mutant (P495A)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 20n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35560
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 9)
Show SMILES COCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C21H17BrN2O3/c1-27-11-10-23-18-9-8-17-19-15(18)6-3-7-16(19)20(25)24(21(17)26)14-5-2-4-13(22)12-14/h2-9,12,23H,10-11H2,1H3
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n/an/a 24n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8962
PNG
(Bis-THA inhibitor 4 | CHEMBL179732 | N-[5-(1,2,3,4...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H36N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,34)(H,33,35)
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n/an/a 28n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35558
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 7)
Show SMILES CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O2/c1-2-22-17-10-9-16-18-14(17)7-4-8-15(18)19(24)23(20(16)25)13-6-3-5-12(21)11-13/h3-11,22H,2H2,1H3
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n/an/a 29n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35569
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 18)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCNCC4)ccc(C1=O)c23
Show InChI InChI=1S/C23H20BrN3O2/c24-14-3-1-4-16(13-14)27-22(28)18-6-2-5-17-20(26-15-9-11-25-12-10-15)8-7-19(21(17)18)23(27)29/h1-8,13,15,25-26H,9-12H2
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n/an/a 30n/a 1.90E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10469
PNG
(Bis-THA inhibitor 1c | Bis-THA inhibitor 8 | CHEMB...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H44N4/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)38-31-21-11-7-17-27(31)34)3-5-15-25-37-35-28-18-8-12-22-32(28)39-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,38)(H,37,39)
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n/an/a 31n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10470
PNG
(Bis-THA inhibitor 1d | Bis-THA inhibitor 9 | CHEMB...)
Show SMILES C(CCCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C36H46N4/c1(3-5-15-25-37-35-27-17-7-11-21-31(27)39-32-22-12-8-18-28(32)35)2-4-6-16-26-38-36-29-19-9-13-23-33(29)40-34-24-14-10-20-30(34)36/h7,9,11,13,17,19,21,23H,1-6,8,10,12,14-16,18,20,22,24-26H2,(H,37,39)(H,38,40)
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n/an/a 40n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (P495A)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 40n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35571
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 20 | cis-i...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C25H21BrN2O4/c26-15-3-1-4-17(13-15)28-23(29)19-6-2-5-18-21(12-11-20(22(18)19)24(28)30)27-16-9-7-14(8-10-16)25(31)32/h1-6,11-14,16,27H,7-10H2,(H,31,32)/t14-,16+
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n/an/a 42n/a 3.80E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35570
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 19)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23
Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2
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n/an/a 43n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Genome polyprotein


(Hepatitis C virus (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 64n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35567
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 16)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCCCC4)ccc(C1=O)c23
Show InChI InChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2
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n/an/a 66n/a>5.00E+4n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (M414T)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 78n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35566
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 15)
Show SMILES CC(C)CNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C22H19BrN2O2/c1-13(2)12-24-19-10-9-18-20-16(19)7-4-8-17(20)21(26)25(22(18)27)15-6-3-5-14(23)11-15/h3-11,13,24H,12H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 92n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (R501E)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 100n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM10478
PNG
(A2A.2HCl | Bis-THA inhibitor 1 | CHEMBL213377 | N-...)
Show SMILES C(CNc1c2CCCCc2nc2ccccc12)Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H30N4/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)31-23)29-17-18-30-28-21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-18H2,(H,29,31)(H,30,32)
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n/an/a 102n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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n/an/a 105n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35571
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 20 | cis-i...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C25H21BrN2O4/c26-15-3-1-4-17(13-15)28-23(29)19-6-2-5-18-21(12-11-20(22(18)19)24(28)30)27-16-9-7-14(8-10-16)25(31)32/h1-6,11-14,16,27H,7-10H2,(H,31,32)/t14-,16+
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n/an/a 110n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM9047
PNG
(Bis-THA inhibitor 5 | CHEMBL73800 | Hexylene-Linke...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H38N4/c1(11-21-33-31-23-13-3-7-17-27(23)35-28-18-8-4-14-24(28)31)2-12-22-34-32-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)32/h3,5,7,9,13,15,17,19H,1-2,4,6,8,10-12,14,16,18,20-22H2,(H,33,35)(H,34,36)
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n/an/a 119n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35569
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 18)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCNCC4)ccc(C1=O)c23
Show InChI InChI=1S/C23H20BrN3O2/c24-14-3-1-4-16(13-14)27-22(28)18-6-2-5-17-20(26-15-9-11-25-12-10-15)8-7-19(21(17)18)23(27)29/h1-8,13,15,25-26H,9-12H2
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n/an/a 120n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35567
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 16)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCCCC4)ccc(C1=O)c23
Show InChI InChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2
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n/an/a 120n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35560
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 9)
Show SMILES COCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C21H17BrN2O3/c1-27-11-10-23-18-9-8-17-19-15(18)6-3-7-16(19)20(25)24(21(17)26)14-5-2-4-13(22)12-14/h2-9,12,23H,10-11H2,1H3
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n/an/a 124n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35566
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 15)
Show SMILES CC(C)CNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C22H19BrN2O2/c1-13(2)12-24-19-10-9-18-20-16(19)7-4-8-17(20)21(26)25(22(18)27)15-6-3-5-14(23)11-15/h3-11,13,24H,12H2,1-2H3
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n/an/a 130n/a 1.10E+4n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35568
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 17)
Show SMILES CNCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C21H18BrN3O2/c1-23-10-11-24-18-9-8-17-19-15(18)6-3-7-16(19)20(26)25(21(17)27)14-5-2-4-13(22)12-14/h2-9,12,23-24H,10-11H2,1H3
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n/an/a 130n/a 2.00E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 149n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM10479
PNG
(A3A.2HCl | Bis-THA inhibitor 2 | CHEMBL378006 | N-...)
Show SMILES C(CNc1c2CCCCc2nc2ccccc12)CNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H32N4/c1-5-14-24-20(10-1)28(21-11-2-6-15-25(21)32-24)30-18-9-19-31-29-22-12-3-7-16-26(22)33-27-17-8-4-13-23(27)29/h1,3,5,7,10,12,14,16H,2,4,6,8-9,11,13,15,17-19H2,(H,30,32)(H,31,33)
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n/an/a 152n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM10469
PNG
(Bis-THA inhibitor 1c | Bis-THA inhibitor 8 | CHEMB...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H44N4/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)38-31-21-11-7-17-27(31)34)3-5-15-25-37-35-28-18-8-12-22-32(28)39-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,38)(H,37,39)
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n/an/a 155n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10480
PNG
(A4A.2HCl | Bis-THA inhibitor 3 | CHEMBL211313 | N-...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H34N4/c1-5-15-25-21(11-1)29(22-12-2-6-16-26(22)33-25)31-19-9-10-20-32-30-23-13-3-7-17-27(23)34-28-18-8-4-14-24(28)30/h1,3,5,7,11,13,15,17H,2,4,6,8-10,12,14,16,18-20H2,(H,31,33)(H,32,34)
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n/an/a 157n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM10470
PNG
(Bis-THA inhibitor 1d | Bis-THA inhibitor 9 | CHEMB...)
Show SMILES C(CCCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C36H46N4/c1(3-5-15-25-37-35-27-17-7-11-21-31(27)39-32-22-12-8-18-28(32)35)2-4-6-16-26-38-36-29-19-9-13-23-33(29)40-34-24-14-10-20-30(34)36/h7,9,11,13,17,19,21,23H,1-6,8,10,12,14-16,18,20,22,24-26H2,(H,37,39)(H,38,40)
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n/an/a 167n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 180n/a 1.10E+4n/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35558
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 7)
Show SMILES CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O2/c1-2-22-17-10-9-16-18-14(17)7-4-8-15(18)19(24)23(20(16)25)13-6-3-5-12(21)11-13/h3-11,22H,2H2,1H3
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n/an/a 185n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35557
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 6)
Show SMILES Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C18H11BrN2O2/c19-10-3-1-4-11(9-10)21-17(22)13-6-2-5-12-15(20)8-7-14(16(12)13)18(21)23/h1-9H,20H2
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n/an/a 190n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35564
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 13)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(F)c1
Show InChI InChI=1S/C20H15FN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 200n/a>5.00E+4n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35563
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 12)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Cl)c1
Show InChI InChI=1S/C20H15ClN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 200n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 223n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM10480
PNG
(A4A.2HCl | Bis-THA inhibitor 3 | CHEMBL211313 | N-...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H34N4/c1-5-15-25-21(11-1)29(22-12-2-6-16-26(22)33-25)31-19-9-10-20-32-30-23-13-3-7-17-27(23)34-28-18-8-4-14-24(28)30/h1,3,5,7,11,13,15,17H,2,4,6,8-10,12,14,16,18-20H2,(H,31,33)(H,32,34)
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n/an/a 252n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10479
PNG
(A3A.2HCl | Bis-THA inhibitor 2 | CHEMBL378006 | N-...)
Show SMILES C(CNc1c2CCCCc2nc2ccccc12)CNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H32N4/c1-5-14-24-20(10-1)28(21-11-2-6-15-25(21)32-24)30-18-9-19-31-29-22-12-3-7-16-26(22)33-27-17-8-4-13-23(27)29/h1,3,5,7,10,12,14,16H,2,4,6,8-9,11,13,15,17-19H2,(H,30,32)(H,31,33)
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n/an/a 254n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35557
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 6)
Show SMILES Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C18H11BrN2O2/c19-10-3-1-4-11(9-10)21-17(22)13-6-2-5-12-15(20)8-7-14(16(12)13)18(21)23/h1-9H,20H2
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n/an/a 300n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM8962
PNG
(Bis-THA inhibitor 4 | CHEMBL179732 | N-[5-(1,2,3,4...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H36N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,34)(H,33,35)
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n/an/a 329n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of rat serum BuChE


J Med Chem 49: 5491-500 (2006)


Article DOI: 10.1021/jm060164b
BindingDB Entry DOI: 10.7270/Q2154GPX
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35568
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 17)
Show SMILES CNCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C21H18BrN3O2/c1-23-10-11-24-18-9-8-17-19-15(18)6-3-7-16(19)20(26)25(21(17)27)14-5-2-4-13(22)12-14/h2-9,12,23-24H,10-11H2,1H3
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n/an/a 400n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HCV NS5B Polymerase


(Hepatitis C virus genotype 6a (isolate EUHK2) (HCV...)
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 490n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
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