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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50003017   
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))		BDBM50465788
PNG
(CHEMBL4292697)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(cc1)C#N)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C26H29N3O2/c1-25(2)15-20(16-26(3,4)31-25)21-14-23(19-12-10-18(17-27)11-13-19)29(28-21)22-8-6-7-9-24(22)30-5/h6-14,20H,15-16H2,1-5H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465792
PNG
(CHEMBL4279774)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
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n/an/a 1n/an/an/an/an/an/a



Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465794
PNG
(CHEMBL4288564)
Show SMILES CCN(CC)c1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C28H36ClN3O/c1-7-31(8-2)24-11-9-10-12-25(24)32-26(20-13-15-22(29)16-14-20)17-23(30-32)21-18-27(3,4)33-28(5,6)19-21/h9-17,21H,7-8,18-19H2,1-6H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465800
PNG
(CHEMBL4282095)
Show SMILES CCOc1ccc(cc1)-c1cc(nn1-c1ccccc1OC)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C27H34N2O3/c1-7-31-21-14-12-19(13-15-21)24-16-22(20-17-26(2,3)32-27(4,5)18-20)28-29(24)23-10-8-9-11-25(23)30-6/h8-16,20H,7,17-18H2,1-6H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465791
PNG
(CHEMBL4289288)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)C1C[C@H](C)O[C@@H](C)C1 |r|
Show InChI InChI=1S/C23H25ClN2O2/c1-15-12-18(13-16(2)28-15)20-14-22(17-8-10-19(24)11-9-17)26(25-20)21-6-4-5-7-23(21)27-3/h4-11,14-16,18H,12-13H2,1-3H3/t15-,16-/m0/s1
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465796
PNG
(CHEMBL4290426)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)C1CCOC(C)(C)C1
Show InChI InChI=1S/C23H25ClN2O2/c1-23(2)15-17(12-13-28-23)19-14-21(16-8-10-18(24)11-9-16)26(25-19)20-6-4-5-7-22(20)27-3/h4-11,14,17H,12-13,15H2,1-3H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465798
PNG
(CHEMBL4278633)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)[C@@H]1C[C@H](C)O[C@H](C)C1 |r|
Show InChI InChI=1S/C23H25ClN2O2/c1-15-12-18(13-16(2)28-15)20-14-22(17-8-10-19(24)11-9-17)26(25-20)21-6-4-5-7-23(21)27-3/h4-11,14-16,18H,12-13H2,1-3H3/t15-,16+,18+
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465789
PNG
(CHEMBL4293756)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)C1=CC(C)(C)OC(C)(C)C1 |t:23|
Show InChI InChI=1S/C25H27ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-15H,16H2,1-5H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465786
PNG
(CHEMBL4283590)
Show SMILES CCOc1ccc(cn1)-c1cc(nn1-c1ccccc1OC)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C26H33N3O3/c1-7-31-24-13-12-18(17-27-24)22-14-20(19-15-25(2,3)32-26(4,5)16-19)28-29(22)21-10-8-9-11-23(21)30-6/h8-14,17,19H,7,15-16H2,1-6H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465802
PNG
(CHEMBL4294178)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(C)nc1)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C25H31N3O2/c1-17-11-12-18(16-26-17)22-13-20(19-14-24(2,3)30-25(4,5)15-19)27-28(22)21-9-7-8-10-23(21)29-6/h7-13,16,19H,14-15H2,1-6H3
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n/an/a 6n/an/an/an/an/an/a



Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465793
PNG
(CHEMBL4277584)
Show SMILES COc1ccccc1-n1nc(cc1-c1csc(Cl)c1)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C23H27ClN2O2S/c1-22(2)12-16(13-23(3,4)28-22)17-11-19(15-10-21(24)29-14-15)26(25-17)18-8-6-7-9-20(18)27-5/h6-11,14,16H,12-13H2,1-5H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465801
PNG
(CHEMBL4291986)
Show SMILES CC1(C)CC(CC(C)(C)O1)c1cc(-c2ccc(Cl)cc2)n(n1)-c1ccncc1
Show InChI InChI=1S/C23H26ClN3O/c1-22(2)14-17(15-23(3,4)28-22)20-13-21(16-5-7-18(24)8-6-16)27(26-20)19-9-11-25-12-10-19/h5-13,17H,14-15H2,1-4H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465795
PNG
(CHEMBL4285527)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)[C@@H]1CCO[C@@H](C1)C(C)C |r|
Show InChI InChI=1S/C24H27ClN2O2/c1-16(2)24-14-18(12-13-29-24)20-15-22(17-8-10-19(25)11-9-17)27(26-20)21-6-4-5-7-23(21)28-3/h4-11,15-16,18,24H,12-14H2,1-3H3/t18-,24+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465797
PNG
(CHEMBL4280661)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccnc(Cl)c1)C1CC(C)(C)OC(C)(C)C1
Show InChI InChI=1S/C24H28ClN3O2/c1-23(2)14-17(15-24(3,4)30-23)18-13-20(16-10-11-26-22(25)12-16)28(27-18)19-8-6-7-9-21(19)29-5/h6-13,17H,14-15H2,1-5H3
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n/an/a 11n/an/an/an/an/an/a



Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465790
PNG
(CHEMBL4284117)
Show SMILES CC1(C)CC(CC(C)(C)O1)c1cc(-c2ccc(Cl)cc2)n(n1)-c1ccccn1
Show InChI InChI=1S/C23H26ClN3O/c1-22(2)14-17(15-23(3,4)28-22)19-13-20(16-8-10-18(24)11-9-16)27(26-19)21-7-5-6-12-25-21/h5-13,17H,14-15H2,1-4H3
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465799
PNG
(CHEMBL4285877)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)[C@@H]1CCO[C@H](C1)C(C)C |r|
Show InChI InChI=1S/C24H27ClN2O2/c1-16(2)24-14-18(12-13-29-24)20-15-22(17-8-10-19(25)11-9-17)27(26-20)21-6-4-5-7-23(21)28-3/h4-11,15-16,18,24H,12-14H2,1-3H3/t18-,24-/m1/s1
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Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465803
PNG
(CHEMBL4292404)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CSSC[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)N2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)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 |r|
Show InChI InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(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)135-72-46-174-172-44-55(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(19-9-13-30-106)89(159)134-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)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-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))		BDBM50465787
PNG
(CHEMBL4292985)
Show SMILES COc1ccccc1-n1nc(cc1-c1ccc(Cl)cc1)C1CCOCC1
Show InChI InChI=1S/C21H21ClN2O2/c1-25-21-5-3-2-4-19(21)24-20(16-6-8-17(22)9-7-16)14-18(23-24)15-10-12-26-13-11-15/h2-9,14-15H,10-13H2,1H3
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antibodypedia
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n/an/a 30n/an/an/an/an/an/a



Janssen Research & Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by...

Bioorg Med Chem Lett 28: 3780-3783 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.007
BindingDB Entry DOI: 10.7270/Q2571FP9
More data for this
Ligand-Target Pair