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14 molecules are shown

Wt: 478.5
BDBM24104
Wt: 391.5
BDBM50220957
Wt: 495.0
BDBM50220969
Wt: 433.5
BDBM50220970
Wt: 367.4
BDBM50220958
Wt: 395.4
BDBM50220960
Wt: 368.4
BDBM50220961
Wt: 436.5
BDBM50220962
Wt: 464.5
BDBM50220963
Wt: 478.5
BDBM50220964
Wt: 292.3
BDBM50220965
Wt: 437.5
BDBM50220966
Wt: 411.9
BDBM50220967
Wt: 310.3
BDBM50220968

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 24104,50220957,50220969,50220970,50220958,50220960,50220961,50220962,50220963,50220964,50220965,50220966,50220967,50220968   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24104
PNG
(1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 1.60n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220966
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1
Show InChI InChI=1S/C25H28FN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220958
PNG
(1-[(3R,3aR)-3-(3-amino-propyl)-8-fluoro-3-phenyl-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c1ccccc1
Show InChI InChI=1S/C21H22FN3O2/c1-14(26)20-21(10-5-11-23,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)25(19)24-20/h2-4,6-9,12,19H,5,10-11,13,23H2,1H3/t19-,21+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220960
PNG
(1-[(3R,3aR)-3-(3-dimethylamino-propyl)-8-fluoro-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(F)cc3N2N=C1C(C)=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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n/an/a 5.94E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220961
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-hydroxy-propyl)-3-phenyl...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCO)c1ccccc1
Show InChI InChI=1S/C21H21FN2O3/c1-14(26)20-21(10-5-11-25,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)24(19)23-20/h2-4,6-9,12,19,25H,5,10-11,13H2,1H3/t19-,21+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220962
PNG
(1-[(3R,3aR)-8-fluoro-3-phenyl-3-(3-piperazin-1-yl-...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCNCC1)c1ccccc1
Show InChI InChI=1S/C25H29FN4O2/c1-18(31)24-25(19-6-3-2-4-7-19,10-5-13-29-14-11-27-12-15-29)23-17-32-22-9-8-20(26)16-21(22)30(23)28-24/h2-4,6-9,16,23,27H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220958
PNG
(1-[(3R,3aR)-3-(3-amino-propyl)-8-fluoro-3-phenyl-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c1ccccc1
Show InChI InChI=1S/C21H22FN3O2/c1-14(26)20-21(10-5-11-23,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)25(19)24-20/h2-4,6-9,12,19H,5,10-11,13,23H2,1H3/t19-,21+/m0/s1
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n/an/a 940n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220957
PNG
(1-[(3R,3aR)-3-(3-dimethylamino-propyl)-8-methyl-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(C)cc3N2N=C1C(C)=O)c1ccccc1
Show InChI InChI=1S/C24H29N3O2/c1-17-11-12-21-20(15-17)27-22(16-29-21)24(13-8-14-26(3)4,23(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15,22H,8,13-14,16H2,1-4H3/t22-,24+/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220960
PNG
(1-[(3R,3aR)-3-(3-dimethylamino-propyl)-8-fluoro-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(F)cc3N2N=C1C(C)=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220964
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1
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n/an/a 9.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220965
PNG
(1-((3R,3aR)-3-phenyl-3a,4-dihydro-3H-5-oxa-1,9b-di...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccccc23)[C@H]1c1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-12(21)18-17(13-7-3-2-4-8-13)15-11-22-16-10-6-5-9-14(16)20(15)19-18/h2-10,15,17H,11H2,1H3/t15-,17+/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24104
PNG
(1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220966
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1
Show InChI InChI=1S/C25H28FN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220964
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220967
PNG
(1-[(3R,3aR)-8-chloro-3-(3-dimethylamino-propyl)-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(Cl)cc3N2N=C1C(C)=O)c1ccccc1
Show InChI InChI=1S/C23H26ClN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220968
PNG
(1-((3R,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-5-ox...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@H]1c1ccccc1
Show InChI InChI=1S/C18H15FN2O2/c1-11(22)18-17(12-5-3-2-4-6-12)15-10-23-16-8-7-13(19)9-14(16)21(15)20-18/h2-9,15,17H,10H2,1H3/t15-,17+/m0/s1
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n/an/a 155n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220969
PNG
(1-{(3R,3aR)-3-[3-(4-acetyl-piperazin-1-yl)-propyl]...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(Cl)cc4N3N=C2C(C)=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H31ClN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220961
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-hydroxy-propyl)-3-phenyl...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCO)c1ccccc1
Show InChI InChI=1S/C21H21FN2O3/c1-14(26)20-21(10-5-11-25,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)24(19)23-20/h2-4,6-9,12,19,25H,5,10-11,13H2,1H3/t19-,21+/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50220970
PNG
(1-[(3R,3aR)-8-methyl-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(C)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1
Show InChI InChI=1S/C26H31N3O3/c1-19-9-10-23-22(17-19)29-24(18-32-23)26(25(27-29)20(2)30,21-7-4-3-5-8-21)11-6-12-28-13-15-31-16-14-28/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,26+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220963
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1
Show InChI InChI=1S/C26H29FN4O3/c1-18(32)25-26(19-6-3-2-4-7-19,11-5-13-30-14-10-24(33)28-12-15-30)23-17-34-22-9-8-20(27)16-21(22)31(23)29-25/h2-4,6-9,16,23H,5,10-15,17H2,1H3,(H,28,33)/t23-,26+/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220970
PNG
(1-[(3R,3aR)-8-methyl-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(C)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1
Show InChI InChI=1S/C26H31N3O3/c1-19-9-10-23-22(17-19)29-24(18-32-23)26(25(27-29)20(2)30,21-7-4-3-5-8-21)11-6-12-28-13-15-31-16-14-28/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,26+/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220969
PNG
(1-{(3R,3aR)-3-[3-(4-acetyl-piperazin-1-yl)-propyl]...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(Cl)cc4N3N=C2C(C)=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H31ClN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in HEK cells


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM24104
PNG
(1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220963
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1
Show InChI InChI=1S/C26H29FN4O3/c1-18(32)25-26(19-6-3-2-4-7-19,11-5-13-30-14-10-24(33)28-12-15-30)23-17-34-22-9-8-20(27)16-21(22)31(23)29-25/h2-4,6-9,16,23H,5,10-15,17H2,1H3,(H,28,33)/t23-,26+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220957
PNG
(1-[(3R,3aR)-3-(3-dimethylamino-propyl)-8-methyl-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(C)cc3N2N=C1C(C)=O)c1ccccc1
Show InChI InChI=1S/C24H29N3O2/c1-17-11-12-21-20(15-17)27-22(16-29-21)24(13-8-14-26(3)4,23(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15,22H,8,13-14,16H2,1-4H3/t22-,24+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220967
PNG
(1-[(3R,3aR)-8-chloro-3-(3-dimethylamino-propyl)-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(Cl)cc3N2N=C1C(C)=O)c1ccccc1
Show InChI InChI=1S/C23H26ClN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50220962
PNG
(1-[(3R,3aR)-8-fluoro-3-phenyl-3-(3-piperazin-1-yl-...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCNCC1)c1ccccc1
Show InChI InChI=1S/C25H29FN4O2/c1-18(31)24-25(19-6-3-2-4-7-19,10-5-13-29-14-11-27-12-15-29)23-17-32-22-9-8-20(26)16-21(22)30(23)28-24/h2-4,6-9,16,23,27H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24104
PNG
(1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 1.00E+4n/an/an/an/a7.422



Merck Research Laboratories



Assay Description
The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair