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PubMed code 12161113

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50111940
PNG
((R)-4-[(R)-2-Cyclohexylmethylsulfanyl-1-(4-phenoxy...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C32H43N3O5S2/c1-32(2,3)40-31(38)35-22-42-21-28(35)30(37)34-27(20-41-19-24-10-6-4-7-11-24)29(36)33-18-23-14-16-26(17-15-23)39-25-12-8-5-9-13-25/h5,8-9,12-17,24,27-28H,4,6-7,10-11,18-22H2,1-3H3,(H,33,36)(H,34,37)/t27-,28-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116658
PNG
((R)-4-[(R)-2-Cyclohexylmethylsulfanyl-1-(1-phenyl-...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-21-40-20-26(34)28(36)32-25(19-39-18-22-10-6-4-7-11-22)27(35)31-23-14-16-33(17-15-23)24-12-8-5-9-13-24/h5,8-9,12-13,22-23,25-26H,4,6-7,10-11,14-21H2,1-3H3,(H,31,35)(H,32,36)/t25-,26-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116653
PNG
((R)-4-[(R)-1-(1-Benzyl-piperidin-4-ylcarbamoyl)-2-...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116657
PNG
((R)-4-[(R)-2-(4-Benzyl-piperazin-1-yl)-1-cyclohexy...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-22-40-21-26(34)27(35)31-25(20-39-19-24-12-8-5-9-13-24)28(36)33-16-14-32(15-17-33)18-23-10-6-4-7-11-23/h4,6-7,10-11,24-26H,5,8-9,12-22H2,1-3H3,(H,31,35)/t25-,26-/m0/s1
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PubMed
n/an/a 370n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116652
PNG
((R)-4-[(R)-1-(2-Benzylamino-ethylcarbamoyl)-2-cycl...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCCNCc1ccccc1
Show InChI InChI=1S/C28H44N4O4S2/c1-28(2,3)36-27(35)32-20-38-19-24(32)26(34)31-23(18-37-17-22-12-8-5-9-13-22)25(33)30-15-14-29-16-21-10-6-4-7-11-21/h4,6-7,10-11,22-24,29H,5,8-9,12-20H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
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PubMed
n/an/a 380n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116655
PNG
((R)-4-[(R)-1-Cyclohexylmethylsulfanylmethyl-2-oxo-...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C29H44N4O4S2/c1-29(2,3)37-28(36)33-21-39-20-25(33)26(34)30-24(19-38-18-22-10-6-4-7-11-22)27(35)32-16-14-31(15-17-32)23-12-8-5-9-13-23/h5,8-9,12-13,22,24-25H,4,6-7,10-11,14-21H2,1-3H3,(H,30,34)/t24-,25-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116654
PNG
((R)-4-[(R)-2-(4-Benzylamino-piperidin-1-yl)-1-cycl...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(CC1)NCc1ccccc1
Show InChI InChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)28(36)33-26(20-40-19-24-12-8-5-9-13-24)29(37)34-16-14-25(15-17-34)32-18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,33,36)/t26-,27-/m0/s1
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PubMed
n/an/a 500n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50116656
PNG
((R)-4-[(R)-1-Cyclohexylmethylsulfanylmethyl-2-oxo-...)
Show SMILES CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(CC1)Nc1ccccc1
Show InChI InChI=1S/C30H46N4O4S2/c1-30(2,3)38-29(37)34-21-40-20-26(34)27(35)32-25(19-39-18-22-10-6-4-7-11-22)28(36)33-16-14-24(15-17-33)31-23-12-8-5-9-13-23/h5,8-9,12-13,22,24-26,31H,4,6-7,10-11,14-21H2,1-3H3,(H,32,35)/t25-,26-/m0/s1
PDB

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PubMed
n/an/a 660n/an/an/an/an/an/a



Minase Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells


Bioorg Med Chem Lett 12: 2267-9 (2002)


BindingDB Entry DOI: 10.7270/Q2VH5N60
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%