Found 595 hits with Last Name = 'cato' and Initial = 'm' 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 |
|---|
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50605641
(CHEMBL5177743)Show SMILES NS(=O)(=O)N[C@H]1CC[C@@]2(C1CC(CCCCCCCCCC(O)=O)=C2c1ccccc1)C(=C)c1ccccc1 |r,c:24| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00235
BindingDB Entry DOI: 10.7270/Q23J3J2Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50511467
(CHEMBL4551205)Show SMILES CCCCCCC1=C(c2ccccc2)[C@@]2(CC[C@H](NS(N)(=O)=O)C2C1)C(=C)c1ccccc1 |r,c:6| Show InChI InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25?,26-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00235
BindingDB Entry DOI: 10.7270/Q23J3J2Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50605640
(CHEMBL5198453)Show SMILES O[C@@H]1CC[C@@]2(C1CC(CCCCCCCCCC(O)=O)=C2c1ccccc1)C(=C)c1ccccc1 |r,c:20| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00235
BindingDB Entry DOI: 10.7270/Q23J3J2Q |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50544056
(CHEMBL4644327)Show SMILES [H][C@@]12CC(CCCCCCCCCC(O)=O)=C(c3ccccc3)[C@]1(CN(C)c1ccccc1)CC[C@H]2O |r,t:15| Show InChI InChI=1S/C32H43NO3/c1-33(27-18-12-8-13-19-27)24-32-22-21-29(34)28(32)23-26(31(32)25-15-10-7-11-16-25)17-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-16,18-19,28-29,34H,2-6,9,14,17,20-24H2,1H3,(H,35,36)/t28-,29+,32-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by ChEMBL
| Assay Description
Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence p... |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127293
BindingDB Entry DOI: 10.7270/Q2GH9NH4 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50544057
(CHEMBL4637563)Show SMILES [H][C@@]12CC(CCCCCC)=C(c3ccccc3)[C@]1(CN(C)c1ccccc1)CC[C@@H]2NS(N)(=O)=O |r,t:9| Show InChI InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by ChEMBL
| Assay Description
Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence p... |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127293
BindingDB Entry DOI: 10.7270/Q2GH9NH4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50544055
(CHEMBL4645796)Show SMILES [H][C@@]12CC(CCCCCC)=C(c3ccccc3)[C@]1([H])CC[C@@H]2NS(N)(=O)=O |r,t:9| Show InChI InChI=1S/C20H30N2O2S/c1-2-3-4-6-11-16-14-18-17(12-13-19(18)22-25(21,23)24)20(16)15-9-7-5-8-10-15/h5,7-10,17-19,22H,2-4,6,11-14H2,1H3,(H2,21,23,24)/t17-,18-,19+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by ChEMBL
| Assay Description
Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence p... |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127293
BindingDB Entry DOI: 10.7270/Q2GH9NH4 |
More data for this
Ligand-Target Pair | |
Nuclear receptor subfamily 5 group A member 2
(Homo sapiens (Human)) | BDBM50544054
(CHEMBL4638625)Show SMILES [H][C@@]12CC(CCCCCCCCCC(O)=O)=C(c3ccccc3)[C@]1([H])CC[C@H]2O |r,t:15| Show InChI InChI=1S/C24H34O3/c25-22-16-15-20-21(22)17-19(24(20)18-11-8-6-9-12-18)13-7-4-2-1-3-5-10-14-23(26)27/h6,8-9,11-12,20-22,25H,1-5,7,10,13-17H2,(H,26,27)/t20-,21-,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University
Curated by ChEMBL
| Assay Description
Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence p... |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127293
BindingDB Entry DOI: 10.7270/Q2GH9NH4 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50342649
(6-methyl-N-(4-(6-(piperazin-1-yl)pyridin-3-yl)phen...)Show InChI InChI=1S/C21H23N5/c1-16-3-2-4-20(24-16)25-19-8-5-17(6-9-19)18-7-10-21(23-15-18)26-13-11-22-12-14-26/h2-10,15,22H,11-14H2,1H3,(H,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 700 | 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 to human ERG |
Bioorg Med Chem Lett 21: 2646-9 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.115
BindingDB Entry DOI: 10.7270/Q2QV3MVJ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240279
(CHEMBL4080553)Show SMILES Fc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1 Show InChI InChI=1S/C17H19ClF2N4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(20)27-16)12(19)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23) | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240277
(CHEMBL4061793)Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22) | PDB
KEGG
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CHEMBL
MCE
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235240
(CHEMBL4065169)Show SMILES CS(=O)(=O)Nc1cccc(n1)[C@@H](C(c1cccnc1)c1cccnc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
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CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition of binding of [3H]LTB4 to human neutrophils |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240280
(CHEMBL4065038)Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ncns1 Show InChI InChI=1S/C16H19ClFN5O2S2/c17-11-7-14(27(24,25)22-15-20-10-21-26-15)12(18)8-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22) | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240267
(CHEMBL2325014)Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1 Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) | PDB
KEGG
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PC cid
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| PDB
Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235250
(CHEMBL4104525)Show SMILES O[C@H](C(c1cccnc1)c1cccnc1)c1cccnc1-c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C23H17Cl2N3O/c24-18-10-17(11-19(25)12-18)22-20(6-3-9-28-22)23(29)21(15-4-1-7-26-13-15)16-5-2-8-27-14-16/h1-14,21,23,29H/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial myocytes by voltage-patch clamp electrophysiology method |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235240
(CHEMBL4065169)Show SMILES CS(=O)(=O)Nc1cccc(n1)[C@@H](C(c1cccnc1)c1cccnc1)c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)/t24-/m0/s1 | PDB
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial myocytes by voltage-patch clamp electrophysiology method |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 5 subunit alpha
(Homo sapiens (Human)) | BDBM50240267
(CHEMBL2325014)Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1 Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) | PDB
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| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells measured after 5 to 10 mins post compound washout by PatchXpress automated ... |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Mus musculus) | BDBM50242510
(CHEMBL4095146)Show SMILES C[C@H](c1ccccc1CN)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1 |r| Show InChI InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated mouse Nav1.7alpha incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50173310
(CHEMBL3808660 | US10023564, Example 1)Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1| Show InChI InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37) | PDB
MMDB
NCI pathway
Reactome pathway
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay |
J Med Chem 59: 3793-807 (2016)
Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240278
(CHEMBL4062780)Show SMILES CC1(C)CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50173307
(CHEMBL3809796 | US10023564, Example 8)Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1nccc2ccccc12)C(=O)Nc1ccc2[nH]ncc2c1 |t:1| Show InChI InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41) | PDB
MMDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay |
J Med Chem 59: 3793-807 (2016)
Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240294
(CHEMBL4100134)Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1ncc(Cl)s1 Show InChI InChI=1S/C17H19Cl2FN4O2S2/c18-11-7-14(28(25,26)23-16-21-9-15(19)27-16)12(20)8-13(11)22-10-17-3-1-5-24(17)6-2-4-17/h7-9,22H,1-6,10H2,(H,21,23) | PDB
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Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Mus musculus) | BDBM50240278
(CHEMBL4062780)Show SMILES CC1(C)CN2CCC[C@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1 | PDB
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Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Mus musculus) | BDBM50240277
(CHEMBL4061793)Show SMILES Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClFN4O2S2/c18-12-9-15(27(24,25)22-16-20-5-8-26-16)13(19)10-14(12)21-11-17-3-1-6-23(17)7-2-4-17/h5,8-10,21H,1-4,6-7,11H2,(H,20,22) | PDB
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Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit beta
(Homo sapiens (Human)) | BDBM50230828
(5-(4-fluorophenyl)-2-ureidothiophene-3-carboxamide...)Show InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Aberdeen
Curated by ChEMBL
| Assay Description
Inhibition of IKK beta at 300 uM by K-ELISA |
J Nat Prod 71: 106-11 (2008)
Article DOI: 10.1021/np070290y
BindingDB Entry DOI: 10.7270/Q2B858Z7 |
More data for this
Ligand-Target Pair | |
Beta-adrenergic receptor kinase 1
(Homo sapiens (Human)) | BDBM50173313
(CHEMBL1738878)Show SMILES CCCn1c(CNc2cccc(c2)C(=O)NCc2c(F)cccc2F)nnc1-c1ccncn1 Show InChI InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34) | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Medicinal Chemistry, College of Pharmacy,?Departments of Pharmacology and Biological Chemistry, Life Sciences Institute,§Ph.D. Program in Chemical Biology,?Vahlteich Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of GRK2 (unknown origin) |
J Med Chem 60: 3052-3069 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00112
BindingDB Entry DOI: 10.7270/Q2M047XQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-adrenergic receptor kinase 1
(Bos taurus) | BDBM50173313
(CHEMBL1738878)Show SMILES CCCn1c(CNc2cccc(c2)C(=O)NCc2c(F)cccc2F)nnc1-c1ccncn1 Show InChI InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34) | PDB
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Department of Medicinal Chemistry, College of Pharmacy,?Departments of Pharmacology and Biological Chemistry, Life Sciences Institute,§Ph.D. Program in Chemical Biology,?Vahlteich Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay |
J Med Chem 60: 3052-3069 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00112
BindingDB Entry DOI: 10.7270/Q2M047XQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50173315
(CHEMBL3809100 | US10023564, Example 4)Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1cccc(F)c1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1| Show InChI InChI=1S/C27H22F2N6O3/c1-14-23(26(37)33-19-6-8-22-17(10-19)13-31-35-22)24(34-27(38)32-14)16-5-7-21(29)20(11-16)25(36)30-12-15-3-2-4-18(28)9-15/h2-11,13,24H,12H2,1H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38) | PDB
MMDB
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Reactome pathway
KEGG
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay |
J Med Chem 59: 3793-807 (2016)
Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50242509
(CHEMBL4068937)Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1 | PDB
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| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ... |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50173305
(CHEMBL3810107 | US10023564, Example 3)Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1| Show InChI InChI=1S/C27H24FN7O3/c1-15-23(26(37)33-19-6-8-22-17(12-19)14-31-35-22)24(34-27(38)32-15)16-5-7-21(28)20(13-16)25(36)30-11-9-18-4-2-3-10-29-18/h2-8,10,12-14,24H,9,11H2,1H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38) | PDB
MMDB
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Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay |
J Med Chem 59: 3793-807 (2016)
Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235255
(CHEMBL4085436)Show InChI InChI=1S/C23H18ClN3/c24-22-10-2-1-9-20(22)23-17(6-5-13-27-23)14-21(18-7-3-11-25-15-18)19-8-4-12-26-16-19/h1-13,15-16,21H,14H2 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 (unknown origin) |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235259
(CHEMBL4105245)Show InChI InChI=1S/C23H17Cl2N3/c24-21-10-2-1-8-19(21)22-16(6-4-12-27-22)14-20(17-7-3-11-26-15-17)18-9-5-13-28-23(18)25/h1-13,15,20H,14H2 | PDB
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| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 (unknown origin) |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240282
(CHEMBL4090731)Show SMILES CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(cc2Cl)S(=O)(=O)Nc2nccs2)C1 |r| Show InChI InChI=1S/C19H24ClFN4O2S2/c1-18(2)10-19(4-3-6-25(19)12-18)11-23-15-9-14(21)16(8-13(15)20)29(26,27)24-17-22-5-7-28-17/h5,7-9,23H,3-4,6,10-12H2,1-2H3,(H,22,24)/t19-/m0/s1 | PDB
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50024250
(CHEMBL2324000)Show SMILES Cn1nccc1-c1ccccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1nccs1 Show InChI InChI=1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20-22-10-11-29-20/h2-12H,1H3,(H,22,24) | PDB
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells at -120 mV holding potential measured for 8 sec by patch-clamp method |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235250
(CHEMBL4104525)Show SMILES O[C@H](C(c1cccnc1)c1cccnc1)c1cccnc1-c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C23H17Cl2N3O/c24-18-10-17(11-19(25)12-18)22-20(6-3-9-28-22)23(29)21(15-4-1-7-26-13-15)16-5-2-8-27-14-16/h1-14,21,23,29H/t23-/m0/s1 | PDB
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 (unknown origin) |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 2 subunit alpha
(Homo sapiens (Human)) | BDBM50242509
(CHEMBL4068937)Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1 | PDB
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| Article
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of Nav1.2 (unknown origin) |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235275
(CHEMBL4062996)Show InChI InChI=1S/C23H18ClN3/c24-21-9-1-5-17(13-21)23-18(6-4-12-27-23)14-22(19-7-2-10-25-15-19)20-8-3-11-26-16-20/h1-13,15-16,22H,14H2 | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Tested for irreversible inhibitory activity against AdoMet-DC (S-adenosyl-methionine decarboxylase-) isolated from Escherichia coli |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Beta-adrenergic receptor kinase 1
(Bos taurus) | BDBM50260140
(CHEMBL4090144)Show SMILES Fc1ccc(cc1C(=O)NCc1ccn[nH]1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1 |r| Show InChI InChI=1S/C24H25FN4O4/c25-21-3-1-15(9-20(21)24(30)27-12-17-5-8-28-29-17)19-6-7-26-11-16(19)13-31-18-2-4-22-23(10-18)33-14-32-22/h1-5,8-10,16,19,26H,6-7,11-14H2,(H,27,30)(H,28,29)/t16-,19-/m0/s1 | PDB
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Department of Medicinal Chemistry, College of Pharmacy,?Departments of Pharmacology and Biological Chemistry, Life Sciences Institute,§Ph.D. Program in Chemical Biology,?Vahlteich Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay |
J Med Chem 60: 3052-3069 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00112
BindingDB Entry DOI: 10.7270/Q2M047XQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-adrenergic receptor kinase 1
(Homo sapiens (Human)) | BDBM50257350
(CHEMBL1738877)Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncc1 Show InChI InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34) | PDB
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Department of Medicinal Chemistry, College of Pharmacy,?Departments of Pharmacology and Biological Chemistry, Life Sciences Institute,§Ph.D. Program in Chemical Biology,?Vahlteich Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of GRK2 (unknown origin) |
J Med Chem 60: 3052-3069 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00112
BindingDB Entry DOI: 10.7270/Q2M047XQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Mus musculus) | BDBM50242509
(CHEMBL4068937)Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1 | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Beta-adrenergic receptor kinase 1
(Bos taurus) | BDBM50260141
(CHEMBL4097393)Show SMILES Cc1cc(CNC(=O)c2cc(ccc2F)[C@@H]2CCNC[C@H]2COc2ccc3OCOc3c2)n[nH]1 |r| Show InChI InChI=1S/C25H27FN4O4/c1-15-8-18(30-29-15)12-28-25(31)21-9-16(2-4-22(21)26)20-6-7-27-11-17(20)13-32-19-3-5-23-24(10-19)34-14-33-23/h2-5,8-10,17,20,27H,6-7,11-14H2,1H3,(H,28,31)(H,29,30)/t17-,20-/m0/s1 | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Medicinal Chemistry, College of Pharmacy,?Departments of Pharmacology and Biological Chemistry, Life Sciences Institute,§Ph.D. Program in Chemical Biology,?Vahlteich Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay |
J Med Chem 60: 3052-3069 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00112
BindingDB Entry DOI: 10.7270/Q2M047XQ |
More data for this
Ligand-Target Pair | |
Beta-adrenergic receptor kinase 1
(Bos taurus) | BDBM50257350
(CHEMBL1738877)Show SMILES Cn1c(CNc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nnc1-c1ccncc1 Show InChI InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34) | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Medicinal Chemistry, College of Pharmacy,?Departments of Pharmacology and Biological Chemistry, Life Sciences Institute,§Ph.D. Program in Chemical Biology,?Vahlteich Medicinal Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay |
J Med Chem 60: 3052-3069 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00112
BindingDB Entry DOI: 10.7270/Q2M047XQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240291
(CHEMBL4064700)Show SMILES Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F Show InChI InChI=1S/C18H21ClF2N4O2S2/c1-11-16(21)28-17(23-11)24-29(26,27)15-8-12(19)14(9-13(15)20)22-10-18-4-2-6-25(18)7-3-5-18/h8-9,22H,2-7,10H2,1H3,(H,23,24) | PDB
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50242509
(CHEMBL4068937)Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1 | PDB
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of NaV1.7 channel in human DRG neurons assessed as reduction of TTX-sensitive current by whole cell patch clamp assay |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235253
(CHEMBL4075394)Show SMILES FC(F)(F)Oc1cccc(c1)-c1ncccc1CC(c1cccnc1)c1cccnc1 Show InChI InChI=1S/C24H18F3N3O/c25-24(26,27)31-21-9-1-5-17(13-21)23-18(6-4-12-30-23)14-22(19-7-2-10-28-15-19)20-8-3-11-29-16-20/h1-13,15-16,22H,14H2 | PDB
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| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 (unknown origin) |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50194539
(4-(3-(2-fluorophenyl)propanamido)-N,N-diisopropyl-...)Show SMILES CC(C)N(C(C)C)C(=O)C(C(CNC(=O)CCc1ccccc1F)c1ccccc1)c1cccnc1 Show InChI InChI=1S/C30H36FN3O2/c1-21(2)34(22(3)4)30(36)29(25-14-10-18-32-19-25)26(23-11-6-5-7-12-23)20-33-28(35)17-16-24-13-8-9-15-27(24)31/h5-15,18-19,21-22,26,29H,16-17,20H2,1-4H3,(H,33,35) | PDB
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| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 |
Bioorg Med Chem Lett 16: 5897-901 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.054
BindingDB Entry DOI: 10.7270/Q2Z60NP6 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50242510
(CHEMBL4095146)Show SMILES C[C@H](c1ccccc1CN)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1 |r| Show InChI InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1 | PDB
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| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ... |
Bioorg Med Chem Lett 27: 2683-2688 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.040
BindingDB Entry DOI: 10.7270/Q2SN0CD7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50235254
(CHEMBL4095750)Show InChI InChI=1S/C24H21N3O/c1-28-22-10-2-6-18(14-22)24-19(7-5-13-27-24)15-23(20-8-3-11-25-16-20)21-9-4-12-26-17-21/h2-14,16-17,23H,15H2,1H3 | PDB
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| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Kv1.5 (unknown origin) |
Bioorg Med Chem Lett 27: 1062-1069 (2017)
Article DOI: 10.1016/j.bmcl.2016.12.054
BindingDB Entry DOI: 10.7270/Q2DV1N5F |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240292
(CHEMBL4092379)Show SMILES Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 Show InChI InChI=1S/C18H22ClFN4O2S2/c1-12-10-27-17(22-12)23-28(25,26)16-8-13(19)15(9-14(16)20)21-11-18-4-2-6-24(18)7-3-5-18/h8-10,21H,2-7,11H2,1H3,(H,22,23) | PDB
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Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50240289
(CHEMBL4102586)Show SMILES Fc1cccc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 Show InChI InChI=1S/C19H21ClF2N4O2S/c20-13-10-16(29(27,28)25-18-5-1-4-17(22)24-18)14(21)11-15(13)23-12-19-6-2-8-26(19)9-3-7-19/h1,4-5,10-11,23H,2-3,6-9,12H2,(H,24,25) | PDB
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| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co.
Curated by ChEMBL
| Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... |
Bioorg Med Chem Lett 27: 2087-2093 (2017)
Article DOI: 10.1016/j.bmcl.2017.03.085
BindingDB Entry DOI: 10.7270/Q29025XB |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50173311
(CHEMBL3810073 | US10023564, Example 6)Show SMILES COc1ccc(CNC(=O)c2cc(ccc2F)C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)cc1 |c:24| Show InChI InChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-6-10-23-18(11-19)14-31-35-23)25(34-28(38)32-15)17-5-9-22(29)21(12-17)26(36)30-13-16-3-7-20(39-2)8-4-16/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38) | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Temple University
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay |
J Med Chem 59: 3793-807 (2016)
Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4 |
More data for this
Ligand-Target Pair | |
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