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Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'miura' and Initial = 'm'   
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
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM31459
PNG
(CHEMBL224485 | substituted biphenyl derivative, 21)
Show SMILES CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H26N4O4/c1-15(2)14-29-24(31)17-9-12-20(22(13-17)26(33)34)19-5-3-4-6-21(19)25(32)30-18-10-7-16(8-11-18)23(27)28/h3-13,15H,14H2,1-2H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
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n/an/a 89n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197327
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-{[...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H30N4O7/c1-15(2)11-24(29(39)40)33-26(35)17-7-9-21(23(13-17)28(37)38)20-10-8-18(31-3)14-22(20)27(36)32-19-6-4-5-16(12-19)25(30)34/h4-10,12-15,24,31H,11H2,1-3H3,(H2,30,34)(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t24-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197325
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H31N5O6/c1-15(2)11-24(26(31)36)34-27(37)17-7-9-21(23(13-17)29(39)40)20-10-8-18(32-3)14-22(20)28(38)33-19-6-4-5-16(12-19)25(30)35/h4-10,12-15,24,32H,11H2,1-3H3,(H2,30,35)(H2,31,36)(H,33,38)(H,34,37)(H,39,40)/t24-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197331
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-({...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@H](CO)CC(C)C
Show InChI InChI=1S/C29H32N4O6/c1-16(2)11-21(15-34)33-27(36)18-7-9-23(25(13-18)29(38)39)22-10-8-19(31-3)14-24(22)28(37)32-20-6-4-5-17(12-20)26(30)35/h4-10,12-14,16,21,31,34H,11,15H2,1-3H3,(H2,30,35)(H,32,37)(H,33,36)(H,38,39)/t21-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197330
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CCNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C30H33N5O6/c1-4-33-19-9-11-21(23(15-19)29(39)34-20-7-5-6-17(13-20)26(31)36)22-10-8-18(14-24(22)30(40)41)28(38)35-25(27(32)37)12-16(2)3/h5-11,13-16,25,33H,4,12H2,1-3H3,(H2,31,36)(H2,32,37)(H,34,39)(H,35,38)(H,40,41)/t25-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197324
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1ccc(CN)cc1)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H33N5O5/c1-16(2)12-25(26(31)35)34-27(36)18-6-10-22(24(13-18)29(38)39)21-11-9-20(32-3)14-23(21)28(37)33-19-7-4-17(15-30)5-8-19/h4-11,13-14,16,25,32H,12,15,30H2,1-3H3,(H2,31,35)(H,33,37)(H,34,36)(H,38,39)/t25-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197326
PNG
(2'-(3-carbamoyl-phenylcarbamoyl)-4-isobutylcarbamo...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C27H28N4O5/c1-15(2)14-30-25(33)17-7-9-21(23(12-17)27(35)36)20-10-8-18(29-3)13-22(20)26(34)31-19-6-4-5-16(11-19)24(28)32/h4-13,15,29H,14H2,1-3H3,(H2,28,32)(H,30,33)(H,31,34)(H,35,36)
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n/an/a 690n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197329
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1ccc(NC(C)C)cc1C(=O)Nc1cccc(c1)C(N)=O)C(N)=O
Show InChI InChI=1S/C31H35N5O6/c1-16(2)12-26(28(33)38)36-29(39)19-8-10-23(25(14-19)31(41)42)22-11-9-21(34-17(3)4)15-24(22)30(40)35-20-7-5-6-18(13-20)27(32)37/h5-11,13-17,26,34H,12H2,1-4H3,(H2,32,37)(H2,33,38)(H,35,40)(H,36,39)(H,41,42)/t26-/m0/s1
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n/an/a 860n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM31459
PNG
(CHEMBL224485 | substituted biphenyl derivative, 21)
Show SMILES CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H26N4O4/c1-15(2)14-29-24(31)17-9-12-20(22(13-17)26(33)34)19-5-3-4-6-21(19)25(32)30-18-10-7-16(8-11-18)23(27)28/h3-13,15H,14H2,1-2H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
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n/an/a 880n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Fxa by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50030766
PNG
(CHEMBL3342339)
Show SMILES O=C(c1ccccc1)c1cccc(\C=c2/[nH]c(=O)\c(=C\c3ccccn3)[nH]c2=O)c1
Show InChI InChI=1S/C24H17N3O3/c28-22(17-8-2-1-3-9-17)18-10-6-7-16(13-18)14-20-23(29)27-21(24(30)26-20)15-19-11-4-5-12-25-19/h1-15H,(H,26,30)(H,27,29)/b20-14-,21-15-
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n/an/a 1.20E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine tubulin polymerization by spectrophotometry


ACS Med Chem Lett 5: 1094-8 (2014)


Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197340
PNG
(2'-({[4-(aminomethyl)phenyl]amino}carbonyl)-4-({[(...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1ccc(CN)cc1)-c1ccc(cc1C(O)=O)C(=O)N[C@H](CO)CC(C)C
Show InChI InChI=1S/C29H34N4O5/c1-17(2)12-22(16-34)33-27(35)19-6-10-24(26(13-19)29(37)38)23-11-9-21(31-3)14-25(23)28(36)32-20-7-4-18(15-30)5-8-20/h4-11,13-14,17,22,31,34H,12,15-16,30H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t22-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50030765
PNG
(NPI-2358 | PLINABULIN | Plinabulin)
Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O
Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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n/an/a 1.80E+3n/an/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine tubulin polymerization by spectrophotometry


ACS Med Chem Lett 5: 1094-8 (2014)


Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197336
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CCCCNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C32H37N5O6/c1-4-5-13-35-21-10-12-23(25(17-21)31(41)36-22-8-6-7-19(15-22)28(33)38)24-11-9-20(16-26(24)32(42)43)30(40)37-27(29(34)39)14-18(2)3/h6-12,15-18,27,35H,4-5,13-14H2,1-3H3,(H2,33,38)(H2,34,39)(H,36,41)(H,37,40)(H,42,43)/t27-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197341
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-{[...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O)C(O)=O
Show InChI InChI=1S/C28H27N3O7/c1-15(2)12-23(28(37)38)31-25(33)17-10-11-20(22(14-17)27(35)36)19-8-3-4-9-21(19)26(34)30-18-7-5-6-16(13-18)24(29)32/h3-11,13-15,23H,12H2,1-2H3,(H2,29,32)(H,30,34)(H,31,33)(H,35,36)(H,37,38)/t23-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197333
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-[(...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O)C(=O)N(C)C
Show InChI InChI=1S/C30H32N4O6/c1-17(2)14-25(29(38)34(3)4)33-27(36)19-12-13-22(24(16-19)30(39)40)21-10-5-6-11-23(21)28(37)32-20-9-7-8-18(15-20)26(31)35/h5-13,15-17,25H,14H2,1-4H3,(H2,31,35)(H,32,37)(H,33,36)(H,39,40)/t25-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197332
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}carb...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O)C(N)=O
Show InChI InChI=1S/C28H28N4O6/c1-15(2)12-23(25(30)34)32-26(35)17-10-11-20(22(14-17)28(37)38)19-8-3-4-9-21(19)27(36)31-18-7-5-6-16(13-18)24(29)33/h3-11,13-15,23H,12H2,1-2H3,(H2,29,33)(H2,30,34)(H,31,36)(H,32,35)(H,37,38)/t23-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197334
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-[(...)
Show SMILES CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C29H30N4O6/c1-16(2)13-24(28(37)31-3)33-26(35)18-11-12-21(23(15-18)29(38)39)20-9-4-5-10-22(20)27(36)32-19-8-6-7-17(14-19)25(30)34/h4-12,14-16,24H,13H2,1-3H3,(H2,30,34)(H,31,37)(H,32,36)(H,33,35)(H,38,39)/t24-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197338
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-{[...)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C28H29N3O6/c1-16(2)12-20(15-32)31-26(34)18-10-11-22(24(14-18)28(36)37)21-8-3-4-9-23(21)27(35)30-19-7-5-6-17(13-19)25(29)33/h3-11,13-14,16,20,32H,12,15H2,1-2H3,(H2,29,33)(H,30,35)(H,31,34)(H,36,37)/t20-/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197339
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-{[...)
Show SMILES CC(C)CCNC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C27H27N3O5/c1-16(2)12-13-29-25(32)18-10-11-21(23(15-18)27(34)35)20-8-3-4-9-22(20)26(33)30-19-7-5-6-17(14-19)24(28)31/h3-11,14-16H,12-13H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197335
PNG
(2'-(3-Carbamoyl-phenylcarbamoyl)-4-isobutylcarbamo...)
Show SMILES CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C26H25N3O5/c1-15(2)14-28-24(31)17-10-11-20(22(13-17)26(33)34)19-8-3-4-9-21(19)25(32)29-18-7-5-6-16(12-18)23(27)30/h3-13,15H,14H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)(H,33,34)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197328
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(c(c1)C(O)=O)-c1ccc(NC2CCCCC2)cc1C(=O)Nc1cccc(c1)C(N)=O)C(N)=O
Show InChI InChI=1S/C34H39N5O6/c1-19(2)15-29(31(36)41)39-32(42)21-11-13-26(28(17-21)34(44)45)25-14-12-24(37-22-8-4-3-5-9-22)18-27(25)33(43)38-23-10-6-7-20(16-23)30(35)40/h6-7,10-14,16-19,22,29,37H,3-5,8-9,15H2,1-2H3,(H2,35,40)(H2,36,41)(H,38,43)(H,39,42)(H,44,45)/t29-/m0/s1
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n/an/a 9.10E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025146
PNG
(2-(4-Cyano-phenyl)-N-hydroxy-2-oxo-thioacetimidic ...)
Show SMILES CCN(CC)CCSC(N=O)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C15H19N3O2S/c1-3-18(4-2)9-10-21-15(17-20)14(19)13-7-5-12(11-16)6-8-13/h5-8,15H,3-4,9-10H2,1-2H3
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n/an/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50197337
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-({...)
Show SMILES CC(C)C[C@H](CO)NC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1cccc(c1)C(N)=O
Show InChI InChI=1S/C28H29N3O6/c1-16(2)12-20(15-32)31-26(34)18-10-11-22(24(14-18)28(36)37)21-8-3-4-9-23(21)27(35)30-19-7-5-6-17(13-19)25(29)33/h3-11,13-14,16,20,32H,12,15H2,1-2H3,(H2,29,33)(H,30,35)(H,31,34)(H,36,37)/t20-/m1/s1
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n/an/a 1.91E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TF/FVIIa complex by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50197326
PNG
(2'-(3-carbamoyl-phenylcarbamoyl)-4-isobutylcarbamo...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C27H28N4O5/c1-15(2)14-30-25(33)17-7-9-21(23(12-17)27(35)36)20-10-8-18(29-3)13-22(20)26(34)31-19-6-4-5-16(11-19)24(28)32/h4-13,15,29H,14H2,1-3H3,(H2,28,32)(H,30,33)(H,31,34)(H,35,36)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM31459
PNG
(CHEMBL224485 | substituted biphenyl derivative, 21)
Show SMILES CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)-c1ccccc1C(=O)Nc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H26N4O4/c1-15(2)14-29-24(31)17-9-12-20(22(13-17)26(33)34)19-5-3-4-6-21(19)25(32)30-18-10-7-16(8-11-18)23(27)28/h3-13,15H,14H2,1-2H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50197327
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-{[...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H30N4O7/c1-15(2)11-24(29(39)40)33-26(35)17-7-9-21(23(13-17)28(37)38)20-10-8-18(31-3)14-22(20)27(36)32-19-6-4-5-16(12-19)25(30)34/h4-10,12-15,24,31H,11H2,1-3H3,(H2,30,34)(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t24-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50197324
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1ccc(CN)cc1)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H33N5O5/c1-16(2)12-25(26(31)35)34-27(36)18-6-10-22(24(13-18)29(38)39)21-11-9-20(32-3)14-23(21)28(37)33-19-7-4-17(15-30)5-8-19/h4-11,13-14,16,25,32H,12,15,30H2,1-3H3,(H2,31,35)(H,33,37)(H,34,36)(H,38,39)/t25-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Fxa by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50197325
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H31N5O6/c1-15(2)11-24(26(31)36)34-27(37)17-7-9-21(23(13-17)29(39)40)20-10-8-18(32-3)14-22(20)28(38)33-19-6-4-5-16(12-19)25(30)35/h4-10,12-15,24,32H,11H2,1-3H3,(H2,30,35)(H2,31,36)(H,33,38)(H,34,37)(H,39,40)/t24-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Fxa by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50197325
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H31N5O6/c1-15(2)11-24(26(31)36)34-27(37)17-7-9-21(23(13-17)29(39)40)20-10-8-18(32-3)14-22(20)28(38)33-19-6-4-5-16(12-19)25(30)35/h4-10,12-15,24,32H,11H2,1-3H3,(H2,30,35)(H2,31,36)(H,33,38)(H,34,37)(H,39,40)/t24-/m0/s1
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Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50197324
PNG
(4-({[(1S)-(aminocarbonyl)-3-methylbutyl]amino}-car...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1ccc(CN)cc1)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H33N5O5/c1-16(2)12-25(26(31)35)34-27(36)18-6-10-22(24(13-18)29(38)39)21-11-9-20(32-3)14-23(21)28(37)33-19-7-4-17(15-30)5-8-19/h4-11,13-14,16,25,32H,12,15,30H2,1-3H3,(H2,31,35)(H,33,37)(H,34,36)(H,38,39)/t25-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50197326
PNG
(2'-(3-carbamoyl-phenylcarbamoyl)-4-isobutylcarbamo...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C27H28N4O5/c1-15(2)14-30-25(33)17-7-9-21(23(12-17)27(35)36)20-10-8-18(29-3)13-22(20)26(34)31-19-6-4-5-16(11-19)24(28)32/h4-13,15,29H,14H2,1-3H3,(H2,28,32)(H,30,33)(H,31,34)(H,35,36)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Fxa by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50197327
PNG
(2'-({[3-(aminocarbonyl)phenyl]amino}carbonyl)-4-{[...)
Show SMILES CNc1ccc(c(c1)C(=O)Nc1cccc(c1)C(N)=O)-c1ccc(cc1C(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C29H30N4O7/c1-15(2)11-24(29(39)40)33-26(35)17-7-9-21(23(13-17)28(37)38)20-10-8-18(31-3)14-22(20)27(36)32-19-6-4-5-16(12-19)25(30)34/h4-10,12-15,24,31H,11H2,1-3H3,(H2,30,34)(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t24-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Fxa by chromogenic assay


Bioorg Med Chem 15: 160-73 (2006)


Article DOI: 10.1016/j.bmc.2006.09.071
BindingDB Entry DOI: 10.7270/Q2MG7P56
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025141
PNG
(2-(4-Bromo-phenyl)-N-hydroxy-2-oxo-thioacetimidic ...)
Show SMILES CCN(CC)CCSC(N=O)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H19BrN2O2S/c1-3-17(4-2)9-10-20-14(16-19)13(18)11-5-7-12(15)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3
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n/an/a 2.10E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025142
PNG
(CHEMBL46151 | N-Hydroxy-2-(4-methoxy-phenyl)-2-oxo...)
Show SMILES CCN(CC)CCSC(N=O)C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C15H22N2O3S/c1-4-17(5-2)10-11-21-15(16-19)14(18)12-6-8-13(20-3)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3
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n/an/a 2.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025131
PNG
(2-(4-Chloro-phenyl)-N-hydroxy-2-oxo-thioacetimidic...)
Show SMILES CC(C)N(CCSC(N=O)C(=O)c1ccc(Cl)cc1)C(C)C
Show InChI InChI=1S/C16H23ClN2O2S/c1-11(2)19(12(3)4)9-10-22-16(18-21)15(20)13-5-7-14(17)8-6-13/h5-8,11-12,16H,9-10H2,1-4H3
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n/an/a 3.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/a 3.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50020522
PNG
(1-(((4-carbamoylpyridinium-1-yl)methoxy)methyl)-2-...)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
Show InChI InChI=1S/C14H15N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-8H,9-11H2,(H-,15,19)/q+1/p+1
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n/an/a 4.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025133
PNG
(2-(4-Chloro-phenyl)-N-hydroxy-2-oxo-thioacetimidic...)
Show SMILES CCN(CC)CCSC(N=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H19ClN2O2S/c1-3-17(4-2)9-10-20-14(16-19)13(18)11-5-7-12(15)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3
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n/an/a 5.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025130
PNG
(2-(4-Bromo-phenyl)-N-hydroxy-2-oxo-thioacetimidic ...)
Show SMILES CN(C)CCSC(N=O)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C12H15BrN2O2S/c1-15(2)7-8-18-12(14-17)11(16)9-3-5-10(13)6-4-9/h3-6,12H,7-8H2,1-2H3
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n/an/a 7.10E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025127
PNG
(CHEMBL416644 | Diethyl-{2-[2-(4-fluoro-phenyl)-N-h...)
Show SMILES CC[N+](C)(CC)CCSC(N=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H22FN2O2S/c1-4-18(3,5-2)10-11-21-15(17-20)14(19)12-6-8-13(16)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3/q+1
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n/an/a 7.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025143
PNG
(CHEMBL297316 | {2-[2-(4-Fluoro-phenyl)-N-hydroxy-2...)
Show SMILES C[N+](C)(C)CCSC(N=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C13H18FN2O2S/c1-16(2,3)8-9-19-13(15-18)12(17)10-4-6-11(14)7-5-10/h4-7,13H,8-9H2,1-3H3/q+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025145
PNG
(CHEMBL296560 | {2-[2-(4-Bromo-phenyl)-N-hydroxy-2-...)
Show SMILES C[N+](C)(C)CCSC(N=O)C(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C13H18BrN2O2S/c1-16(2,3)8-9-19-13(15-18)12(17)10-4-6-11(14)7-5-10/h4-7,13H,8-9H2,1-3H3/q+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025144
PNG
(CHEMBL47375 | {2-[N-Hydroxy-2-(4-methoxy-phenyl)-2...)
Show SMILES COc1ccc(cc1)C(=O)C(SCC[N+](C)(C)C)N=O
Show InChI InChI=1S/C14H21N2O3S/c1-16(2,3)9-10-20-14(15-18)13(17)11-5-7-12(19-4)8-6-11/h5-8,14H,9-10H2,1-4H3/q+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025136
PNG
(CHEMBL556172 | N-Hydroxy-2-oxo-2-phenyl-thioacetim...)
Show SMILES CCN(CC)CCSC(N=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H20N2O2S/c1-3-16(4-2)10-11-19-14(15-18)13(17)12-8-6-5-7-9-12/h5-9,14H,3-4,10-11H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025135
PNG
(CHEMBL296429 | [2-(N-Hydroxy-2-oxo-2-p-tolyl-aceti...)
Show SMILES Cc1ccc(cc1)C(=O)C(SCC[N+](C)(C)C)N=O
Show InChI InChI=1S/C14H21N2O2S/c1-11-5-7-12(8-6-11)13(17)14(15-18)19-10-9-16(2,3)4/h5-8,14H,9-10H2,1-4H3/q+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025134
PNG
(2-(4-Chloro-phenyl)-N-hydroxy-2-oxo-thioacetimidic...)
Show SMILES CN(C)CCSC(N=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H15ClN2O2S/c1-15(2)7-8-18-12(14-17)11(16)9-3-5-10(13)6-4-9/h3-6,12H,7-8H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025138
PNG
(CHEMBL296277 | {2-[2-(4-Cyano-phenyl)-N-hydroxy-2-...)
Show SMILES CC[N+](C)(CC)CCSC(N=O)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C16H22N3O2S/c1-4-19(3,5-2)10-11-22-16(18-21)15(20)14-8-6-13(12-17)7-9-14/h6-9,16H,4-5,10-11H2,1-3H3/q+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025139
PNG
(CHEMBL416464 | N-Hydroxy-2-(4-methoxy-phenyl)-2-ox...)
Show SMILES COc1ccc(cc1)C(=O)C(SCCN(C)C)N=O
Show InChI InChI=1S/C13H18N2O3S/c1-15(2)8-9-19-13(14-17)12(16)10-4-6-11(18-3)7-5-10/h4-7,13H,8-9H2,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025132
PNG
(CHEMBL542609 | N-Hydroxy-2-oxo-2-p-tolyl-thioaceti...)
Show SMILES CN(C)CCSC(N=O)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C13H18N2O2S/c1-10-4-6-11(7-5-10)12(16)13(14-17)18-9-8-15(2)3/h4-7,13H,8-9H2,1-3H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50025128
PNG
(CHEMBL296786 | {2-[2-(4-Chloro-phenyl)-N-hydroxy-2...)
Show SMILES CC[N+](C)(CC)CCSC(N=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H22ClN2O2S/c1-4-18(3,5-2)10-11-21-15(17-20)14(19)12-6-8-13(16)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3/q+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of Human AchE


J Med Chem 29: 1689-96 (1986)


Article DOI: 10.1021/jm00159a021
BindingDB Entry DOI: 10.7270/Q2TH8N8Q
More data for this
Ligand-Target Pair
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