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PubMed code 15537361

Compile data set for download or QSAR
Found 9 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))		BDBM50156214
PNG
(2-(3,4-Dimethoxy-phenyl)-2-isopropyl-5-[4-(2-pheno...)
Show SMILES COc1ccc(cc1OC)C(CCCN1CCC(CC1)NCCOc1ccccc1)(C#N)C(C)C
Show InChI InChI=1S/C29H41N3O3/c1-23(2)29(22-30,24-11-12-27(33-3)28(21-24)34-4)15-8-17-32-18-13-25(14-19-32)31-16-20-35-26-9-6-5-7-10-26/h5-7,9-12,21,23,25,31H,8,13-20H2,1-4H3
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n/an/a 400n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence...

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156213
PNG
(CHEMBL439485 | omega-Conotoxin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C102H172N36O32S7/c1-50(2)34-63(128-87(157)60(20-14-31-113-101(109)110)125-95(165)68(43-141)132-97(167)71-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(89(159)134-71)19-9-13-30-106)91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence...

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156213
PNG
(CHEMBL439485 | omega-Conotoxin)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C102H172N36O32S7/c1-50(2)34-63(128-87(157)60(20-14-31-113-101(109)110)125-95(165)68(43-141)132-97(167)71-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(89(159)134-71)19-9-13-30-106)91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156214
PNG
(2-(3,4-Dimethoxy-phenyl)-2-isopropyl-5-[4-(2-pheno...)
Show SMILES COc1ccc(cc1OC)C(CCCN1CCC(CC1)NCCOc1ccccc1)(C#N)C(C)C
Show InChI InChI=1S/C29H41N3O3/c1-23(2)29(22-30,24-11-12-27(33-3)28(21-24)34-4)15-8-17-32-18-13-25(14-19-32)31-16-20-35-26-9-6-5-7-10-26/h5-7,9-12,21,23,25,31H,8,13-20H2,1-4H3
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n/an/a 700n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156215
PNG
(1-(4-Amino-piperidin-1-yl)-4,4-bis-(4-fluoro-pheny...)
Show SMILES NC1CCN(CC1)C(=O)CCC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H24F2N2O/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)9-10-21(26)25-13-11-19(24)12-14-25/h1-8,19-20H,9-14,24H2
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n/an/a 1.03E+3n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156215
PNG
(1-(4-Amino-piperidin-1-yl)-4,4-bis-(4-fluoro-pheny...)
Show SMILES NC1CCN(CC1)C(=O)CCC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H24F2N2O/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)9-10-21(26)25-13-11-19(24)12-14-25/h1-8,19-20H,9-14,24H2
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n/an/a 2.40E+3n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence...

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156216
PNG
(4-Methyl-2-methylamino-pentanoic acid {1-[4,4-bis-...)
Show SMILES CNC(CC(C)C)C(=O)NC1CCN(CC1)C(=O)CCC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C28H37F2N3O2/c1-19(2)18-26(31-3)28(35)32-24-14-16-33(17-15-24)27(34)13-12-25(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,19,24-26,31H,12-18H2,1-3H3,(H,32,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156212
PNG
(2-(3,4-Dimethoxy-phenyl)-2-isopropyl-5-[1-(2-pheno...)
Show SMILES COc1ccc(cc1OC)C(CCCNC1CCN(CCOc2ccccc2)CC1)(C#N)C(C)C
Show InChI InChI=1S/C29H41N3O3/c1-23(2)29(22-30,24-11-12-27(33-3)28(21-24)34-4)15-8-16-31-25-13-17-32(18-14-25)19-20-35-26-9-6-5-7-10-26/h5-7,9-12,21,23,25,31H,8,13-20H2,1-4H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence...

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50156212
PNG
(2-(3,4-Dimethoxy-phenyl)-2-isopropyl-5-[1-(2-pheno...)
Show SMILES COc1ccc(cc1OC)C(CCCNC1CCN(CCOc2ccccc2)CC1)(C#N)C(C)C
Show InChI InChI=1S/C29H41N3O3/c1-23(2)29(22-30,24-11-12-27(33-3)28(21-24)34-4)15-8-16-31-25-13-17-32(18-14-25)19-20-35-26-9-6-5-7-10-26/h5-7,9-12,21,23,25,31H,8,13-20H2,1-4H3
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n/an/a 3.80E+3n/an/an/an/an/an/a



Universit£ di Firenze

Curated by ChEMBL


Assay Description
In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx

J Med Chem 47: 6070-81 (2004)


Article DOI: 10.1021/jm049923l
BindingDB Entry DOI: 10.7270/Q22F7P6B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%