Found 1743 hits with Last Name = 'meinke' and Initial = 'pt' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Histone deacetylase
(Cryptosporidium parvum) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366737
(CHEMBL1793971)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cnc2ccccc2c1O Show InChI InChI=1S/C33H45N5O6/c1-4-20(3)27-33(44)38-18-12-11-17-26(38)31(42)35-25(16-8-6-7-13-21(39)5-2)30(41)37-28(32(43)36-27)23-19-34-24-15-10-9-14-22(24)29(23)40/h9-10,14-15,19-20,25-28H,4-8,11-13,16-18H2,1-3H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t20-,25-,26+,27-,28-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366726
(CHEMBL1793982)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cnc2ccccc2c1N1CCCCC1 Show InChI InChI=1S/C38H54N6O5/c1-4-25(3)32-38(49)44-23-15-12-20-31(44)36(47)40-30(19-9-6-8-16-26(45)5-2)35(46)42-33(37(48)41-32)28-24-39-29-18-11-10-17-27(29)34(28)43-21-13-7-14-22-43/h10-11,17-18,24-25,30-33H,4-9,12-16,19-23H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)/t25-,30-,31+,32-,33+/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366733
(CHEMBL1793973)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cn(OC)c2ccccc2c1=O Show InChI InChI=1S/C34H47N5O7/c1-5-21(3)28-34(45)38-19-13-12-18-27(38)32(43)35-25(16-9-7-8-14-22(40)6-2)31(42)37-29(33(44)36-28)24-20-39(46-4)26-17-11-10-15-23(26)30(24)41/h10-11,15,17,20-21,25,27-29H,5-9,12-14,16,18-19H2,1-4H3,(H,35,43)(H,36,44)(H,37,42)/t21-,25-,27+,28-,29-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164039
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(bip...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2)cc1 Show InChI InChI=1S/C33H33N3O4S/c34-41(39,40)31-12-5-4-9-28(31)27-19-15-24(16-20-27)22-36-33(38)30-11-6-10-29(30)32(37)35-21-23-13-17-26(18-14-23)25-7-2-1-3-8-25/h1-5,7-9,12-20,29-30H,6,10-11,21-22H2,(H,35,37)(H,36,38)(H2,34,39,40)/t29-,30-/m0/s1 | PDB
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PC cid
PC sid
UniChem
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| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164048
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)Show SMILES CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(s1)-c1cccs1)c1ccc(cc1)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C30H31N3O4S3/c1-19(20-11-13-21(14-12-20)23-6-2-3-10-28(23)40(31,36)37)33-30(35)25-8-4-7-24(25)29(34)32-18-22-15-16-27(39-22)26-9-5-17-38-26/h2-3,5-6,9-17,19,24-25H,4,7-8,18H2,1H3,(H,32,34)(H,33,35)(H2,31,36,37)/t19?,24-,25-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366749
(CHEMBL1793983)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cnc2ccccc2c1Cl Show InChI InChI=1S/C33H44ClN5O5/c1-4-20(3)28-33(44)39-18-12-11-17-26(39)31(42)36-25(16-8-6-7-13-21(40)5-2)30(41)38-29(32(43)37-28)23-19-35-24-15-10-9-14-22(24)27(23)34/h9-10,14-15,19-20,25-26,28-29H,4-8,11-13,16-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,41)/t20-,25-,26+,28-,29+/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164043
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366736
(CHEMBL1793972)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cn(CC)c2ccccc2c1=O Show InChI InChI=1S/C35H49N5O6/c1-5-22(4)29-35(46)40-20-14-13-19-28(40)33(44)36-26(17-10-8-9-15-23(41)6-2)32(43)38-30(34(45)37-29)25-21-39(7-3)27-18-12-11-16-24(27)31(25)42/h11-12,16,18,21-22,26,28-30H,5-10,13-15,17,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,43)/t22-,26-,28+,29-,30-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366727
(CHEMBL1793981)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)C(C)(C)C)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19-,21-,22-,23+,25-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164070
((1S,2S)-2-[(2''-Trifluoromethyl-biphenyl-4-ylmethy...)Show SMILES FC(F)(F)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C29H27F3N2OS2/c30-29(31,32)24-7-2-1-5-22(24)20-12-10-19(11-13-20)17-33-25-8-3-6-23(25)28(35)34-18-21-14-15-27(37-21)26-9-4-16-36-26/h1-2,4-5,7,9-16,23,25,33H,3,6,8,17-18H2,(H,34,35)/t23-,25-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164042
((1S,2S)-2-[(2''-Methyl-biphenyl-4-ylmethyl)-amino]...)Show SMILES Cc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C29H30N2OS2/c1-20-6-2-3-7-24(20)22-13-11-21(12-14-22)18-30-26-9-4-8-25(26)29(32)31-19-23-15-16-28(34-23)27-10-5-17-33-27/h2-3,5-7,10-17,25-26,30H,4,8-9,18-19H2,1H3,(H,31,32)/t25-,26-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164067
((1S,2S)-2-[(2''-Methanesulfonyl-biphenyl-4-ylmethy...)Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C29H30N2O3S3/c1-37(33,34)28-10-3-2-6-23(28)21-13-11-20(12-14-21)18-30-25-8-4-7-24(25)29(32)31-19-22-15-16-27(36-22)26-9-5-17-35-26/h2-3,5-6,9-17,24-25,30H,4,7-8,18-19H2,1H3,(H,31,32)/t24-,25-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164058
(CHEMBL360307 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2ccccc2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C30H25N3O4S3/c31-40(36,37)28-10-4-3-6-23(28)21-13-11-20(12-14-21)18-32-29(34)24-7-1-2-8-25(24)30(35)33-19-22-15-16-27(39-22)26-9-5-17-38-26/h1-17H,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37) | PDB
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| Article
PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50166790
(CHEMBL364912 | {2-[2-(4-Chloro-phenyl)-thiazol-4-y...)Show SMILES COc1cccc(C(=O)N2CCCC2)c1OCc1csc(n1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H21ClN2O3S/c1-27-19-6-4-5-18(22(26)25-11-2-3-12-25)20(19)28-13-17-14-29-21(24-17)15-7-9-16(23)10-8-15/h4-10,14H,2-3,11-13H2,1H3 | PDB
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PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Re... |
Bioorg Med Chem Lett 15: 2943-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.093
BindingDB Entry DOI: 10.7270/Q2X929TB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164047
(CHEMBL361097 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCC(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C26H25N3O4S3/c27-36(32,33)24-6-2-1-4-21(24)19-9-7-18(8-10-19)16-28-25(30)13-14-26(31)29-17-20-11-12-23(35-20)22-5-3-15-34-22/h1-12,15H,13-14,16-17H2,(H,28,30)(H,29,31)(H2,27,32,33) | PDB
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| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50166787
(CHEMBL195235 | {2-[2-(4-Chloro-phenyl)-thiazol-4-y...)Show SMILES Clc1ccc(cc1)-c1nc(COc2ccccc2C(=O)N2CCCC2)cs1 Show InChI InChI=1S/C21H19ClN2O2S/c22-16-9-7-15(8-10-16)20-23-17(14-27-20)13-26-19-6-2-1-5-18(19)21(25)24-11-3-4-12-24/h1-2,5-10,14H,3-4,11-13H2 | PDB
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CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Re... |
Bioorg Med Chem Lett 15: 2943-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.093
BindingDB Entry DOI: 10.7270/Q2X929TB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164051
((1S,2S)-2-[(2''-Methoxy-biphenyl-4-ylmethyl)-amino...)Show SMILES COc1ccccc1-c1ccc(CN[C@H]2CCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C29H30N2O2S2/c1-33-26-9-3-2-6-23(26)21-13-11-20(12-14-21)18-30-25-8-4-7-24(25)29(32)31-19-22-15-16-28(35-22)27-10-5-17-34-27/h2-3,5-6,9-17,24-25,30H,4,7-8,18-19H2,1H3,(H,31,32)/t24-,25-/m0/s1 | PDB
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PC sid
UniChem
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| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366729
(CHEMBL1793969)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)C(=O)Cc1ccccc1 Show InChI InChI=1S/C32H46N4O6/c1-4-21(3)27-32(42)36-19-13-12-18-25(36)30(40)33-24(17-11-7-10-16-23(37)5-2)29(39)35-28(31(41)34-27)26(38)20-22-14-8-6-9-15-22/h6,8-9,14-15,21,24-25,27-28H,4-5,7,10-13,16-20H2,1-3H3,(H,33,40)(H,34,41)(H,35,39)/t21-,24-,25+,27-,28+/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164040
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[meth...)Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C29H30F3N3O5S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)41(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)40-29(30,31)32/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m0/s1 | PDB
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PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
D-3-phosphoglycerate dehydrogenase
(Homo sapiens (Human)) | BDBM50512575
(CHEMBL4554985)Show SMILES OC[C@@H](NC(=O)c1cc2cc(Cl)c(OC[C@@H]3CNC(=O)O3)cc2[nH]1)c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C22H20ClN3O7/c23-15-5-13-6-17(25-16(13)7-19(15)32-10-14-8-24-22(31)33-14)20(28)26-18(9-27)11-1-3-12(4-2-11)21(29)30/h1-7,14,18,25,27H,8-10H2,(H,24,31)(H,26,28)(H,29,30)/t14-,18+/m0/s1 | PDB
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| PC cid
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UniChem
| PDB
Article
PubMed
| 214 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Meyer Cancer Center
Curated by ChEMBL
| Assay Description
Mixed type inhibition of PHGDH (unknown origin) using 3-PG as substrate incubated for 20 mins in presence of , PSAT1, PSPH and varying NAD+ by diapho... |
Bioorg Med Chem Lett 29: 2503-2510 (2019)
Article DOI: 10.1016/j.bmcl.2019.07.011
BindingDB Entry DOI: 10.7270/Q27D2ZGJ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366752
(CHEMBL1793970)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cnc2ccccc2c1O Show InChI InChI=1S/C33H45N5O6/c1-4-20(3)27-33(44)38-18-12-11-17-26(38)31(42)35-25(16-8-6-7-13-21(39)5-2)30(41)37-28(32(43)36-27)23-19-34-24-15-10-9-14-22(24)29(23)40/h9-10,14-15,19-20,25-28H,4-8,11-13,16-18H2,1-3H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t20-,25-,26+,27-,28+/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164062
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[meth...)Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H30F3N3O4S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)40(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)29(30,31)32/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m0/s1 | PDB
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| Article
PubMed
| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164057
((1S,2S)-2-[Methyl-(2''-trifluoromethyl-biphenyl-4-...)Show SMILES CN(Cc1ccc(cc1)-c1ccccc1C(F)(F)F)[C@H]1CCC[C@@H]1C(=O)N(C)Cc1ccc(s1)-c1cccs1 Show InChI InChI=1S/C31H31F3N2OS2/c1-35(19-21-12-14-22(15-13-21)24-7-3-4-9-26(24)31(32,33)34)27-10-5-8-25(27)30(37)36(2)20-23-16-17-29(39-23)28-11-6-18-38-28/h3-4,6-7,9,11-18,25,27H,5,8,10,19-20H2,1-2H3/t25-,27-/m0/s1 | PDB
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PC sid
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| Article
PubMed
| 330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164068
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C28H28F3N3O5S/c29-28(30,31)39-21-14-10-19(11-15-21)17-34-27(36)24-6-3-5-23(24)26(35)33-16-18-8-12-20(13-9-18)22-4-1-2-7-25(22)40(32,37)38/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,33,35)(H,34,36)(H2,32,37,38)/t23-,24-/m0/s1 | PDB
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PC sid
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| Article
PubMed
| 360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164045
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)Show SMILES Cc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C34H35N3O4S/c1-23-7-2-3-8-28(23)26-17-13-24(14-18-26)21-36-33(38)30-10-6-11-31(30)34(39)37-22-25-15-19-27(20-16-25)29-9-4-5-12-32(29)42(35,40)41/h2-5,7-9,12-20,30-31H,6,10-11,21-22H2,1H3,(H,36,38)(H,37,39)(H2,35,40,41)/t30-,31-/m0/s1 | PDB
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PC cid
PC sid
UniChem
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| Article
PubMed
| 370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366728
(CHEMBL1793978)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C33H48N4O6/c1-4-22(3)29-33(43)37-19-13-12-18-28(37)32(42)34-26(17-11-7-10-16-24(38)5-2)30(40)35-27(31(41)36-29)21-25(39)20-23-14-8-6-9-15-23/h6,8-9,14-15,22,26-29H,4-5,7,10-13,16-21H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)/t22-,26-,27-,28+,29-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164049
((Z)-But-2-enedioic acid ([2,2'']bithiophenyl-5-ylm...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)\C=C/C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C26H23N3O4S3/c27-36(32,33)24-6-2-1-4-21(24)19-9-7-18(8-10-19)16-28-25(30)13-14-26(31)29-17-20-11-12-23(35-20)22-5-3-15-34-22/h1-15H,16-17H2,(H,28,30)(H,29,31)(H2,27,32,33)/b14-13- | PDB
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PC sid
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| Article
PubMed
| 410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164041
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2C(F)(F)F)cc1 Show InChI InChI=1S/C34H32F3N3O4S/c35-34(36,37)30-10-3-1-6-26(30)24-16-12-22(13-17-24)20-39-32(41)28-8-5-9-29(28)33(42)40-21-23-14-18-25(19-15-23)27-7-2-4-11-31(27)45(38,43)44/h1-4,6-7,10-19,28-29H,5,8-9,20-21H2,(H,39,41)(H,40,42)(H2,38,43,44)/t28-,29-/m0/s1 | PDB
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PubMed
| 510 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164050
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[meth...)Show SMILES CN(Cc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(=O)[C@H]1CCC[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 Show InChI InChI=1S/C29H30F3N3O5S/c1-35(18-19-12-14-21(15-13-19)23-8-2-3-11-26(23)41(33,38)39)28(37)25-10-5-9-24(25)27(36)34-17-20-6-4-7-22(16-20)40-29(30,31)32/h2-4,6-8,11-16,24-25H,5,9-10,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m0/s1 | PDB
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PC sid
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PubMed
| 530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164060
((1S,2R)-Cyclopentane-1,2-dicarboxylic acid 1-[([2,...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C29H29N3O4S3/c30-39(35,36)27-9-2-1-5-22(27)20-12-10-19(11-13-20)17-31-28(33)23-6-3-7-24(23)29(34)32-18-21-14-15-26(38-21)25-8-4-16-37-25/h1-2,4-5,8-16,23-24H,3,6-7,17-18H2,(H,31,33)(H,32,34)(H2,30,35,36)/t23-,24+/m0/s1 | PDB
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PC sid
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| Article
PubMed
| 670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164030
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-[(2''...)Show SMILES COc1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C34H35N3O5S/c1-42-31-11-4-2-7-27(31)25-17-13-23(14-18-25)21-36-33(38)29-9-6-10-30(29)34(39)37-22-24-15-19-26(20-16-24)28-8-3-5-12-32(28)43(35,40)41/h2-5,7-8,11-20,29-30H,6,9-10,21-22H2,1H3,(H,36,38)(H,37,39)(H2,35,40,41)/t29-,30-/m0/s1 | PDB
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PC sid
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PubMed
| 690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366750
(CHEMBL1793987)Show SMILES CCCCCCCCCCC(=O)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](NC1=O)[C@@H](C)CC Show InChI InChI=1S/C36H62N4O6/c1-5-8-9-10-11-12-13-15-21-28(42)25-30-34(44)39-32(26(4)6-2)36(46)40-24-19-18-23-31(40)35(45)37-29(33(43)38-30)22-17-14-16-20-27(41)7-3/h26,29-32H,5-25H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t26-,29-,30-,31+,32-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164031
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-(4-ni...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C27H28N4O6S/c28-38(36,37)25-7-2-1-4-22(25)20-12-8-18(9-13-20)16-29-26(32)23-5-3-6-24(23)27(33)30-17-19-10-14-21(15-11-19)31(34)35/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,29,32)(H,30,33)(H2,28,36,37)/t23-,24-/m0/s1 | PDB
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| CHEMBL
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| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164046
((1S,2S)-Cyclohexane-1,2-dicarboxylic acid 1-[([2,2...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C30H31N3O4S3/c31-40(36,37)28-10-4-3-6-23(28)21-13-11-20(12-14-21)18-32-29(34)24-7-1-2-8-25(24)30(35)33-19-22-15-16-27(39-22)26-9-5-17-38-26/h3-6,9-17,24-25H,1-2,7-8,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37)/t24-,25-/m0/s1 | PDB
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PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164061
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-(4-me...)Show SMILES COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)N(C)Cc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C29H33N3O5S/c1-32(19-21-10-14-22(15-11-21)24-6-3-4-9-27(24)38(30,35)36)29(34)26-8-5-7-25(26)28(33)31-18-20-12-16-23(37-2)17-13-20/h3-4,6,9-17,25-26H,5,7-8,18-19H2,1-2H3,(H,31,33)(H2,30,35,36)/t25-,26-/m0/s1 | PDB
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PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164071
((1S,2S)-2-[(Biphenyl-4-ylmethyl)-amino]-cyclopenta...)Show SMILES O=C(NCc1ccc(s1)-c1cccs1)[C@H]1CCC[C@@H]1NCc1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C28H28N2OS2/c31-28(30-19-23-15-16-27(33-23)26-10-5-17-32-26)24-8-4-9-25(24)29-18-20-11-13-22(14-12-20)21-6-2-1-3-7-21/h1-3,5-7,10-17,24-25,29H,4,8-9,18-19H2,(H,30,31)/t24-,25-/m0/s1 | PDB
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PubMed
| 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164037
((1R,2R)-3-Methylene-cyclopropane-1,2-dicarboxylic ...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(s3)-c3cccs3)C2=C)cc1 Show InChI InChI=1S/C28H25N3O4S3/c1-17-25(26(17)28(33)31-16-20-12-13-23(37-20)22-6-4-14-36-22)27(32)30-15-18-8-10-19(11-9-18)21-5-2-3-7-24(21)38(29,34)35/h2-14,25-26H,1,15-16H2,(H,30,32)(H,31,33)(H2,29,34,35)/t25-,26-/m0/s1 | PDB
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PubMed
| 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164033
(CHEMBL183380 | N-[2,2'']Bithiophenyl-5-ylmethyl-N'...)Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2cccc(c2)C(=O)NCc2ccc(s2)-c2cccs2)cc1 Show InChI InChI=1S/C30H25N3O4S3/c31-40(36,37)28-9-2-1-7-25(28)21-12-10-20(11-13-21)18-32-29(34)22-5-3-6-23(17-22)30(35)33-19-24-14-15-27(39-24)26-8-4-16-38-26/h1-17H,18-19H2,(H,32,34)(H,33,35)(H2,31,36,37) | PDB
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PubMed
| 6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50164044
((1S,2S)-Cyclopentane-1,2-dicarboxylic acid 1-(4-me...)Show SMILES COc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(cc2)-c2ccccc2S(N)(=O)=O)cc1 Show InChI InChI=1S/C28H31N3O5S/c1-36-22-15-11-20(12-16-22)18-31-28(33)25-7-4-6-24(25)27(32)30-17-19-9-13-21(14-10-19)23-5-2-3-8-26(23)37(29,34)35/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,30,32)(H,31,33)(H2,29,34,35)/t24-,25-/m0/s1 | PDB
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PubMed
| 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP) |
Bioorg Med Chem Lett 15: 1901-7 (2005)
Article DOI: 10.1016/j.bmcl.2005.02.002
BindingDB Entry DOI: 10.7270/Q2HH6JMD |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50366693
(CHEMBL1793812)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O Show InChI InChI=1S/C35H49N5O7/c1-4-22(2)32-30(42)20-39-17-11-10-15-28(39)35(45)36-25(13-6-5-7-16-29(41)31-21-47-31)33(43)37-26(34(44)38-32)18-23-19-40(46-3)27-14-9-8-12-24(23)27/h8-9,12,14,19,22,25-26,28,31-32H,4-7,10-11,13,15-18,20-21H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)/t22-,25-,26-,28+,31?,32-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells |
Bioorg Med Chem Lett 11: 107-11 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4XNX |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50366738
(CHEMBL1793985)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c([nH]c3ccccc23)-c2cc(OC)cc(OC)c2)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C41H55N5O7/c1-6-25(3)36-41(51)46-20-14-13-19-35(46)40(50)43-33(18-10-8-9-15-27(47)7-2)38(48)44-34(39(49)45-36)24-31-30-16-11-12-17-32(30)42-37(31)26-21-28(52-4)23-29(22-26)53-5/h11-12,16-17,21-23,25,33-36,42H,6-10,13-15,18-20,24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t25-,33-,34-,35+,36-/m0/s1 | KEGG
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioliga... |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50366696
(CHEMBL1793811)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2CC1=O Show InChI InChI=1S/C33H48N6O7/c1-4-21(2)30-28(40)20-38-17-11-10-15-27(38)33(44)34-24(13-6-5-7-16-29(41)37-45)31(42)35-25(32(43)36-30)18-22-19-39(46-3)26-14-9-8-12-23(22)26/h8-9,12,14,19,21,24-25,27,30,45H,4-7,10-11,13,15-18,20H2,1-3H3,(H,34,44)(H,35,42)(H,36,43)(H,37,41)/t21-,24-,25-,27+,30-/m0/s1 | PDB
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells |
Bioorg Med Chem Lett 11: 107-11 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4XNX |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50218940
(CHEMBL1793991)Show SMILES [H][C@](C)(CC)[C@]1([H])NC(=O)[C@]([H])(Cc2cn(CN3CCCC3)c3ccccc23)NC(=O)[C@]([H])(CCCCCC(=O)CC)NC(=O)[C@@]2([H])CCCCN2C1=O Show InChI InChI=1S/C38H56N6O5/c1-4-26(3)34-38(49)44-22-12-11-19-33(44)37(48)39-30(17-8-6-7-15-28(45)5-2)35(46)40-31(36(47)41-34)23-27-24-43(25-42-20-13-14-21-42)32-18-10-9-16-29(27)32/h9-10,16,18,24,26,30-31,33-34H,4-8,11-15,17,19-23,25H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)/t26-,30-,31-,33+,34-/m0/s1 | PDB
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme derived from partially purified extracts of human HeLa cells using [3H]11 as radioligan... |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50366738
(CHEMBL1793985)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c([nH]c3ccccc23)-c2cc(OC)cc(OC)c2)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O Show InChI InChI=1S/C41H55N5O7/c1-6-25(3)36-41(51)46-20-14-13-19-35(46)40(50)43-33(18-10-8-9-15-27(47)7-2)38(48)44-34(39(49)45-36)24-31-30-16-11-12-17-32(30)42-37(31)26-21-28(52-4)23-29(22-26)53-5/h11-12,16-17,21-23,25,33-36,42H,6-10,13-15,18-20,24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t25-,33-,34-,35+,36-/m0/s1 | PDB
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme derived from partially purified extracts of human HeLa cells using [3H]11 as radioligan... |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50366712
(CHEMBL1793822)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2CC1=O Show InChI InChI=1S/C35H51N5O7/c1-5-22(2)32-31(43)21-39-18-12-11-16-29(39)35(46)36-26(14-7-6-8-17-30(42)23(3)41)33(44)37-27(34(45)38-32)19-24-20-40(47-4)28-15-10-9-13-25(24)28/h9-10,13,15,20,22-23,26-27,29,32,41H,5-8,11-12,14,16-19,21H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,23?,26-,27-,29+,32-/m0/s1 | PDB
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antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells |
Bioorg Med Chem Lett 11: 107-11 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4XNX |
More data for this
Ligand-Target Pair | |
Histone-lysine N-methyltransferase EZH2
(Homo sapiens (Human)) | BDBM50586159
(CHEMBL5087917)Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCNc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.78,;2.93,-1.29,;4.02,-.2,;5.51,-.6,;6.6,.49,;8.09,.09,;6.2,1.98,;4.71,2.37,;4.31,3.86,;3.62,1.29,;2.14,1.68,;1.05,.6,;1.72,-.78,;1.05,-2.15,;-.45,-2.51,;-1.65,-1.55,;-2.98,-2.32,;-2.98,-3.86,;-4.32,-1.56,;-4.32,-.01,;-5.65,.76,;-7.06,.13,;-7.45,-1.36,;-8.09,1.27,;-7.32,2.61,;-5.81,2.29,;-4.72,3.38,;-2.98,.75,;-2.98,2.29,;-1.65,-.01,;-.46,.94,;-.85,2.42,)| | PDB
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| PC cid
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| Article
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| n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50082445
(CHEMBL3422978)Show SMILES FC(F)(F)c1cnc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2c1 |(-5.09,-.93,;-4.02,-1.54,;-4.02,-2.78,;-5.09,-2.16,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,)| Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)17-11-19-22(31-12-17)16(4-10-30-19)3-5-25-8-6-24(7-9-25,15-37-25)32-13-18-1-2-20-23(33-18)34-21(35)14-36-20/h1-2,4,10-12,32H,3,5-9,13-15H2,(H,33,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.390 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MK499 binding to human ERG |
Bioorg Med Chem Lett 25: 2409-15 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50366713
(CHEMBL1793816)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC)NC(=O)[C@H]2CCCCN2CC1=O Show InChI InChI=1S/C34H49N5O7/c1-5-22(2)31-29(40)21-38-18-12-11-16-28(38)34(44)35-25(14-7-6-8-17-30(41)45-3)32(42)36-26(33(43)37-31)19-23-20-39(46-4)27-15-10-9-13-24(23)27/h9-10,13,15,20,22,25-26,28,31H,5-8,11-12,14,16-19,21H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t22-,25-,26-,28+,31-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) derived from partially purified extracts of human HeLa cells |
Bioorg Med Chem Lett 11: 107-11 (2001)
BindingDB Entry DOI: 10.7270/Q2QR4XNX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50082380
(CHEMBL3422952)Show SMILES COc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c(F)cnc2cc1F |(-4.02,2.78,;-4.02,1.54,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.34,3.08,;2.67,3.85,;2.68,5.4,;4.17,5.57,;4.56,7.06,;3.46,8.16,;3.81,6.67,;2.27,6.67,;1.98,7.74,;1.58,6.27,;3.9,9.61,;5.41,9.96,;5.86,11.44,;4.8,12.56,;5.26,14.04,;6.76,14.39,;7.21,15.87,;8.71,16.22,;9.76,15.09,;10.96,15.37,;9.31,13.62,;7.81,13.27,;7.37,11.8,;2.67,.77,;3.74,1.39,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C26H27F2N5O4/c1-35-24-17(27)10-19-22(33-24)16(18(28)12-29-19)4-5-26-8-6-25(7-9-26,14-37-26)30-11-15-2-3-20-23(31-15)32-21(34)13-36-20/h2-3,10,12,30H,4-9,11,13-14H2,1H3,(H,31,32,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.730 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of MK499 binding to human ERG |
Bioorg Med Chem Lett 25: 2409-15 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC |
More data for this
Ligand-Target Pair | |
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