Found 3344 hits with Last Name = 'kerr' and Initial = 's' 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 |
|---|
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50066789
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat brain membrane |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Homo sapiens (Human)) | BDBM50166908
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to alpha4beta2 nAChR in rat cortex |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521576
(CHEMBL4462278)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cc[nH]n1)C(F)(F)F |r| Show InChI InChI=1S/C22H22F4N6O3S/c23-15-10-14-17(32-7-3-13(22(24,25)26)9-18(32)16-1-6-29-30-16)4-8-35-19(14)11-20(15)36(33,34)31-21-2-5-27-12-28-21/h1-2,5-6,10-13,17-18H,3-4,7-9H2,(H,29,30)(H,27,28,31)/t13-,17-,18+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-5
(Homo sapiens (Human)) | BDBM50067424
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21 Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1 | PDB
Reactome pathway
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| PDB
Article
PubMed
| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Gamma-aminobutyric acid receptor subunit alpha-3
(Homo sapiens (Human)) | BDBM50142570
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521582
(CHEMBL4543884)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cn[nH]c1)C(F)(F)F |r| Show InChI InChI=1S/C22H22F4N6O3S/c23-16-8-15-17(32-5-2-14(22(24,25)26)7-18(32)13-10-29-30-11-13)3-6-35-19(15)9-20(16)36(33,34)31-21-1-4-27-12-28-21/h1,4,8-12,14,17-18H,2-3,5-7H2,(H,29,30)(H,27,28,31)/t14-,17-,18+/m0/s1 | PDB
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.510 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50466967
(CHEMBL4282994)Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r| Show InChI InChI=1S/C25H23F5N4O3S/c26-17-3-1-15(2-4-17)21-11-16(25(28,29)30)6-9-34(21)20-7-10-37-22-13-23(19(27)12-18(20)22)38(35,36)33-24-5-8-31-14-32-24/h1-5,8,12-14,16,20-21H,6-7,9-11H2,(H,31,32,33)/t16-,20-,21+/m0/s1 | PDB
KEGG
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GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50142570
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3 | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521579
(CHEMBL4543422)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cccnc1)C(F)(F)F |r| Show InChI InChI=1S/C24H23F4N5O3S/c25-18-11-17-19(33-8-4-16(24(26,27)28)10-20(33)15-2-1-6-29-13-15)5-9-36-21(17)12-22(18)37(34,35)32-23-3-7-30-14-31-23/h1-3,6-7,11-14,16,19-20H,4-5,8-10H2,(H,30,31,32)/t16-,19-,20+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50179998
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 | PDB
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CHEMBL
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| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3
(Homo sapiens (Human)) | BDBM50179998
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 | PDB
Reactome pathway
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CHEMBL
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UniChem
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| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521586
(CHEMBL4473871)Show SMILES Cn1ccc(n1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r| Show InChI InChI=1S/C23H24F4N6O3S/c1-32-7-4-17(30-32)19-10-14(23(25,26)27)3-8-33(19)18-5-9-36-20-12-21(16(24)11-15(18)20)37(34,35)31-22-2-6-28-13-29-22/h2,4,6-7,11-14,18-19H,3,5,8-10H2,1H3,(H,28,29,31)/t14-,18-,19+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521571
(CHEMBL4464990)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccccn1)C(F)(F)F |r| Show InChI InChI=1S/C24H23F4N5O3S/c25-17-12-16-19(33-9-5-15(24(26,27)28)11-20(33)18-3-1-2-7-30-18)6-10-36-21(16)13-22(17)37(34,35)32-23-4-8-29-14-31-23/h1-4,7-8,12-15,19-20H,5-6,9-11H2,(H,29,31,32)/t15-,19-,20+/m0/s1 | PDB
KEGG
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antibodypedia
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MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
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CHEMBL
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PC sid
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| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
Reactome pathway
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| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
Reactome pathway
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UniChem
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| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521573
(CHEMBL4519170)Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1ncns1)C(F)(F)F |r| Show InChI InChI=1S/C23H22F4N4O3S2/c24-16-3-1-14(2-4-16)20-11-15(23(25,26)27)7-9-31(20)19-8-10-34-21-12-17(5-6-18(19)21)36(32,33)30-22-28-13-29-35-22/h1-6,12-13,15,19-20H,7-11H2,(H,28,29,30)/t15-,19-,20+/m0/s1 | PDB
KEGG
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| PC cid
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UniChem
| Article
PubMed
| 0.850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521569
(CHEMBL4446868)Show SMILES Cn1nccc1[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F |r| Show InChI InChI=1S/C23H24F4N6O3S/c1-32-18(2-7-30-32)19-10-14(23(25,26)27)4-8-33(19)17-5-9-36-20-12-21(16(24)11-15(17)20)37(34,35)31-22-3-6-28-13-29-22/h2-3,6-7,11-14,17,19H,4-5,8-10H2,1H3,(H,28,29,31)/t14-,17-,19+/m0/s1 | PDB
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| Article
PubMed
| 0.930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521568
(CHEMBL4444408)Show SMILES FC(F)(F)[C@H]1CCN([C@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2ncns2)[C@H](C1)c1ccccc1 |r| Show InChI InChI=1S/C23H23F3N4O3S2/c24-23(25,26)16-8-10-30(20(12-16)15-4-2-1-3-5-15)19-9-11-33-21-13-17(6-7-18(19)21)35(31,32)29-22-27-14-28-34-22/h1-7,13-14,16,19-20H,8-12H2,(H,27,28,29)/t16-,19-,20+/m0/s1 | PDB
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| Article
PubMed
| 0.970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521577
(CHEMBL4530176)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cnco1)C(F)(F)F |r| Show InChI InChI=1S/C22H21F4N5O4S/c23-15-8-14-16(31-5-2-13(22(24,25)26)7-17(31)19-10-28-12-35-19)3-6-34-18(14)9-20(15)36(32,33)30-21-1-4-27-11-29-21/h1,4,8-13,16-17H,2-3,5-7H2,(H,27,29,30)/t13-,16-,17+/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50142570
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3 | PDB
Reactome pathway
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521585
(CHEMBL4557850)Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccon1)C(F)(F)F |r| Show InChI InChI=1S/C24H22F5N3O4S/c25-16-3-1-14(2-4-16)20-11-15(24(27,28)29)5-8-32(20)19-6-9-35-21-13-22(18(26)12-17(19)21)37(33,34)31-23-7-10-36-30-23/h1-4,7,10,12-13,15,19-20H,5-6,8-9,11H2,(H,30,31)/t15-,19-,20+/m0/s1 | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-5
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521580
(CHEMBL4474681)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccncn1)C(F)(F)F |r| Show InChI InChI=1S/C23H22F4N6O3S/c24-16-10-15-18(33-7-3-14(23(25,26)27)9-19(33)17-1-5-28-12-30-17)4-8-36-20(15)11-21(16)37(34,35)32-22-2-6-29-13-31-22/h1-2,5-6,10-14,18-19H,3-4,7-9H2,(H,29,31,32)/t14-,18-,19+/m0/s1 | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521578
(CHEMBL4444085)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccncc1)C(F)(F)F |r| Show InChI InChI=1S/C24H23F4N5O3S/c25-18-12-17-19(33-9-4-16(24(26,27)28)11-20(33)15-1-6-29-7-2-15)5-10-36-21(17)13-22(18)37(34,35)32-23-3-8-30-14-31-23/h1-3,6-8,12-14,16,19-20H,4-5,9-11H2,(H,30,31,32)/t16-,19-,20+/m0/s1 | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-5
(Homo sapiens (Human)) | BDBM50179998
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521587
(CHEMBL4569507)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1ccnnc1)C(F)(F)F |r| Show InChI InChI=1S/C23H22F4N6O3S/c24-17-10-16-18(33-7-3-15(23(25,26)27)9-19(33)14-1-6-30-31-12-14)4-8-36-20(16)11-21(17)37(34,35)32-22-2-5-28-13-29-22/h1-2,5-6,10-13,15,18-19H,3-4,7-9H2,(H,28,29,32)/t15-,18-,19+/m0/s1 | PDB
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521575
(CHEMBL4450910)Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1cccnn1)C(F)(F)F |r| Show InChI InChI=1S/C25H23F5N4O3S/c26-17-5-3-15(4-6-17)21-12-16(25(28,29)30)7-10-34(21)20-8-11-37-22-14-23(19(27)13-18(20)22)38(35,36)33-24-2-1-9-31-32-24/h1-6,9,13-14,16,20-21H,7-8,10-12H2,(H,32,33)/t16-,20-,21+/m0/s1 | PDB
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| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521574
(CHEMBL4455517)Show SMILES Fc1ccc(cc1)[C@H]1C[C@H](CCN1[C@H]1CCOc2cc(c(F)cc12)S(=O)(=O)Nc1ccc(F)cn1)C(F)(F)F |r| Show InChI InChI=1S/C26H23F6N3O3S/c27-17-3-1-15(2-4-17)22-11-16(26(30,31)32)7-9-35(22)21-8-10-38-23-13-24(20(29)12-19(21)23)39(36,37)34-25-6-5-18(28)14-33-25/h1-6,12-14,16,21-22H,7-11H2,(H,33,34)/t16-,21-,22+/m0/s1 | PDB
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM14028
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r| Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 | PDB
MMDB
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| DrugBank
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Article
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay |
J Med Chem 53: 759-77 (2010)
Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50336997
(2-chloro-4-((1R,2S)-1-(5-(4-cyanophenyl)-1,3,4-oxa...)Show SMILES C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1C)c1nnc(o1)-c1ccc(cc1)C#N |r| Show InChI InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1 | PDB
MMDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay |
ACS Med Chem Lett 2: 124-129 (2011)
Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
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Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay |
ACS Med Chem Lett 2: 124-129 (2011)
Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521581
(CHEMBL4462340)Show SMILES Fc1cc2[C@H](CCOc2cc1S(=O)(=O)Nc1ccncn1)N1CC[C@@H](C[C@@H]1c1cnccn1)C(F)(F)F |r| Show InChI InChI=1S/C23H22F4N6O3S/c24-16-10-15-18(33-7-2-14(23(25,26)27)9-19(33)17-12-28-5-6-30-17)3-8-36-20(15)11-21(16)37(34,35)32-22-1-4-29-13-31-22/h1,4-6,10-14,18-19H,2-3,7-9H2,(H,29,31,32)/t14-,18-,19+/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3
(Homo sapiens (Human)) | BDBM50067424
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21 Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-2
(Homo sapiens (Human)) | BDBM50067424
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21 Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM8885
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18| Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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MMDB
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PC sid
PDB
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Similars
| DrugBank
PDB
Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of fluorescent-tagged R1881 from androgen receptor after 4 hrs by fluorometric assay |
ACS Med Chem Lett 2: 124-129 (2011)
Article DOI: 10.1021/ml1002508
BindingDB Entry DOI: 10.7270/Q2JQ119N |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Gamma-aminobutyric acid receptor subunit alpha-1
(Homo sapiens (Human)) | BDBM50067424
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21 Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1 | PDB
Reactome pathway
KEGG
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CHEMBL
MCE
PC cid
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| Article
PubMed
| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin) |
J Med Chem 56: 593-624 (2013)
Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521570
(CHEMBL4539134)Show SMILES Fc1cc(c(F)cc1CN1CC[C@@H](C[C@@H]1c1ccccc1)C(F)(F)F)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C21H19F5N4O2S2/c22-16-10-19(34(31,32)29-20-27-12-28-33-20)17(23)8-14(16)11-30-7-6-15(21(24,25)26)9-18(30)13-4-2-1-3-5-13/h1-5,8,10,12,15,18H,6-7,9,11H2,(H,27,28,29)/t15-,18+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM14029
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)| Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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DrugBank
MCE
MMDB
PC cid
PC sid
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UniChem
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| DrugBank
MMDB
PDB
Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay |
J Med Chem 53: 759-77 (2010)
Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50027431
(HYDROXYFASUDIL | Hydroxy-Fasudil)Show InChI InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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DrugBank
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PC sid
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Similars
| DrugBank
PDB
Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay |
J Med Chem 53: 759-77 (2010)
Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 2
(Homo sapiens (Human)) | BDBM14029
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)| Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1 | PDB
MMDB
KEGG
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MCE
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PC cid
PC sid
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| PDB
Article
PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of human ROCK2 by homogenous luciferase assay |
J Med Chem 53: 759-77 (2010)
Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521583
(CHEMBL4556147)Show SMILES Fc1cc(c(F)cc1CN1CCCC[C@@H]1c1ccccc1)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H20F2N4O2S2/c21-16-11-19(30(27,28)25-20-23-13-24-29-20)17(22)10-15(16)12-26-9-5-4-8-18(26)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,18H,4-5,8-9,12H2,(H,23,24,25)/t18-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| 509 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521572
(CHEMBL4585581)Show SMILES Fc1cc(c(F)cc1CN1CCCC[C@H]1c1ccccc1)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C20H20F2N4O2S2/c21-16-11-19(30(27,28)25-20-23-13-24-29-20)17(22)10-15(16)12-26-9-5-4-8-18(26)14-6-2-1-3-7-14/h1-3,6-7,10-11,13,18H,4-5,8-9,12H2,(H,23,24,25)/t18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| >700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50521584
(CHEMBL4452003)Show SMILES Fc1cc(c(F)cc1CN1CC[C@H](C[C@H]1c1ccccc1)C(F)(F)F)S(=O)(=O)Nc1ncns1 |r| Show InChI InChI=1S/C21H19F5N4O2S2/c22-16-10-19(34(31,32)29-20-27-12-28-33-20)17(23)8-14(16)11-30-7-6-15(21(24,25)26)9-18(30)13-4-2-1-3-5-13/h1-5,8,10,12,15,18H,6-7,9,11H2,(H,27,28,29)/t15-,18+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation co... |
J Med Chem 62: 4091-4109 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00141
BindingDB Entry DOI: 10.7270/Q2B85CJ3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM186369
(US9163021, 26)Show SMILES CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(n3)C3CC3)c2)c2cnccc12 Show InChI InChI=1S/C24H24N6O2/c1-15(2)30-13-20(19-12-25-7-5-22(19)30)24(32)17-9-18(11-26-10-17)27-23(31)14-29-8-6-21(28-29)16-3-4-16/h5-13,15-16H,3-4,14H2,1-2H3,(H,27,31) | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| PC cid
PC sid
UniChem
Similars
| PubMed
| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of dofetilide binding to human ERG |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2CF9TQ8 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM186364
(US9163021, 21)Show SMILES CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(n3)C(F)(F)F)c2)c2cnccc12 Show InChI InChI=1S/C22H19F3N6O2/c1-13(2)31-11-17(16-10-26-5-3-18(16)31)21(33)14-7-15(9-27-8-14)28-20(32)12-30-6-4-19(29-30)22(23,24)25/h3-11,13H,12H2,1-2H3,(H,28,32) | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
Similars
| PubMed
| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of dofetilide binding to human ERG |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2CF9TQ8 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50550245
(CHEMBL4748276)Show SMILES CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc12 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| PubMed
| >4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of dofetilide binding to human ERG |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2CF9TQ8 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM134606
(US8846698, 69)Show SMILES CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc12 Show InChI InChI=1S/C23H20ClN5O2/c1-14(2)29-12-20(19-11-26-13-27-23(19)29)22(31)16-8-18(10-25-9-16)28-21(30)7-15-3-5-17(24)6-4-15/h3-6,8-14H,7H2,1-2H3,(H,28,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| PubMed
| 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of dofetilide binding to human ERG |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2CF9TQ8 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM134608
(US8846698, 71)Show SMILES CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c2cncnc12 Show InChI InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31) | PDB
MMDB
Reactome pathway
KEGG
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B.MOAD
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| PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| 7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of dofetilide binding to human ERG |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2CF9TQ8 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50550242
(CHEMBL4748010)Show SMILES CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(F)cc3F)c2)c2c(N)ncnc12 | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
| PubMed
| 8.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of dofetilide binding to human ERG |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2CF9TQ8 |
More data for this
Ligand-Target Pair | |
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