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Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'al-sabi' and Initial = 'a'   
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
Potassium voltage-gated channel subfamily A member 1


(Rattus norvegicus)
BDBM50237249
PNG
(CHEMBL4076021)
Show SMILES CC(C)(C)OC(=O)NCCNC(=O)c1ccc(cc1)-c1c2ccc(n2)c(-c2ccc(cc2)C(=O)NCCNC(=O)OC(C)(C)C)c2ccc([nH]2)c(-c2ccc(cc2)C(=O)NCCNC(=O)OC(C)(C)C)c2ccc(n2)c(-c2ccc(cc2)C(=O)NCCNC(=O)OC(C)(C)C)c2ccc1[nH]2
Show InChI InChI=1S/C76H84N12O12/c1-73(2,3)97-69(93)81-41-37-77-65(89)49-21-13-45(14-22-49)61-53-29-31-55(85-53)62(46-15-23-50(24-16-46)66(90)78-38-42-82-70(94)98-74(4,5)6)57-33-35-59(87-57)64(48-19-27-52(28-20-48)68(92)80-40-44-84-72(96)100-76(10,11)12)60-36-34-58(88-60)63(56-32-30-54(61)86-56)47-17-25-51(26-18-47)67(91)79-39-43-83-71(95)99-75(7,8)9/h13-36H,37-44H2,1-12H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
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PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv1.1 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a 1.30E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.1 (unknown origin) expressed in HEK293 cells by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 1


(Rattus norvegicus)
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a 1.40E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv(1.1)4 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 1


(Rattus norvegicus)
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a 1.60E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv1.1 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (Human))
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a 2.10E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.4 (unknown origin) expressed in HEK293 cells by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subfamily A member 1/beta-1


(Homo sapiens (Human))
BDBM20461
PNG
((6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methy...)
Show SMILES COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O
Show InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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n/an/a 2.90E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.1 (unknown origin)


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subfamily A member 1/beta-1


(Homo sapiens (Human))
BDBM50149890
PNG
(CHEMBL9324 | tetraethylammonium)
Show SMILES CC[N+](CC)(CC)CC
Show InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.1 (unknown origin)


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 1/2 (Kv1.1/Kv1.2)


(Rattus norvegicus)
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a 5.40E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv(1.1)3/Kv1.2 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 1/2 (Kv1.1/Kv1.2)


(Rattus norvegicus)
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a 5.70E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv(1.1)2/Kv(1.2)2 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subfamily A member 1/beta-1


(Homo sapiens (Human))
BDBM10458
PNG
(4-AP | 4-Aminopyridine 10 | CHEMBL284348 | DALFAMP...)
Show SMILES Nc1ccncc1
Show InChI InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
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n/an/a 8.90E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subfamily A member 1/beta-1


(Homo sapiens (Human))
BDBM50101817
PNG
(Adalat | Adalat Cc | Afeditab Cr | BAY-A-1040 | CH...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
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n/an/a 9.60E+4n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.1 (unknown origin)


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 1/2 (Kv1.1/Kv1.2)


(Rattus norvegicus)
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv1.1/Kv(1.2)3 expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 2


(Rattus norvegicus)
BDBM50237157
PNG
(CHEMBL4079366)
Show SMILES Cl.Cl.Cc1ccc(cc1)C(c1ccc([nH]1)C(=O)NCCN)(c1ccc([nH]1)C(=O)NCCN)c1ccc(C)cc1
Show InChI InChI=1S/C29H34N6O2.2ClH/c1-19-3-7-21(8-4-19)29(22-9-5-20(2)6-10-22,25-13-11-23(34-25)27(36)32-17-15-30)26-14-12-24(35-26)28(37)33-18-16-31;;/h3-14,34-35H,15-18,30-31H2,1-2H3,(H,32,36)(H,33,37);2*1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant rat Kv1.2(4) expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subfamily A member 1/beta-1


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 1.44E+5n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.1 (unknown origin)


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel subfamily A member 1/beta-1


(Homo sapiens (Human))
BDBM50131434
PNG
(CHEMBL652 | FLECAINIDE | N-(piperidin-2-ylmethyl)-...)
Show SMILES FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1
Show InChI InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
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n/an/a 2.09E+5n/an/an/an/an/an/a



Dublin Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Kv1.1 (unknown origin)


J Med Chem 60: 2245-2256 (2017)

More data for this
Ligand-Target Pair