Found 91 hits with Last Name = 'ballini' and Initial = 'e' 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 |
|---|
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 | |
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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| 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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| 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 | |
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 | |
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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
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 | |
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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | 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)) | 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 |
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)) | 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 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 | |
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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 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)) | 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 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
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 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 | |
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 | |
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
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| 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 | |
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
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| 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
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| >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
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| >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)) | 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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| PC cid
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| Article
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| n/a | n/a | 0.570 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of full length human Nav1.7 expressed in HEK293 cells assessed as reduction of current amplitude at -60 mV holding potential measured afte... |
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)) | 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
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| Article
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of full length human Nav1.7 expressed in HEK293 cells assessed as reduction of current amplitude at -60 mV holding potential measured afte... |
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 | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50334942
(1-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-in...)Show InChI InChI=1S/C16H15F3N2O/c1-10(22)11-6-8-12(9-7-11)21-14-5-3-2-4-13(14)15(20-21)16(17,18)19/h6-9H,2-5H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334936
(CHEMBL1649665 | N-cyclopentyl-2-{4-[3-(trifluorome...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(CC(=O)NC2CCCC2)cc1 Show InChI InChI=1S/C21H24F3N3O/c22-21(23,24)20-17-7-3-4-8-18(17)27(26-20)16-11-9-14(10-12-16)13-19(28)25-15-5-1-2-6-15/h9-12,15H,1-8,13H2,(H,25,28) | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334935
(1-{4-[1-(1-pyrrolidinylcarbonyl)cyclopropyl]phenyl...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(cc1)C1(CC1)C(=O)N1CCCC1 Show InChI InChI=1S/C22H24F3N3O/c23-22(24,25)19-17-5-1-2-6-18(17)28(26-19)16-9-7-15(8-10-16)21(11-12-21)20(29)27-13-3-4-14-27/h7-10H,1-6,11-14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50334936
(CHEMBL1649665 | N-cyclopentyl-2-{4-[3-(trifluorome...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(CC(=O)NC2CCCC2)cc1 Show InChI InChI=1S/C21H24F3N3O/c22-21(23,24)20-17-7-3-4-8-18(17)27(26-20)16-11-9-14(10-12-16)13-19(28)25-15-5-1-2-6-15/h9-12,15H,1-8,13H2,(H,25,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50334939
(1-({4-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-i...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(CN2CCCC2=O)cc1 Show InChI InChI=1S/C19H20F3N3O/c20-19(21,22)18-15-4-1-2-5-16(15)25(23-18)14-9-7-13(8-10-14)12-24-11-3-6-17(24)26/h7-10H,1-6,11-12H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334940
(1-{4-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]pheny...)Show SMILES CC(C(=O)N1CCCC1)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C21H24F3N3O/c1-14(20(28)26-12-4-5-13-26)15-8-10-16(11-9-15)27-18-7-3-2-6-17(18)19(25-27)21(22,23)24/h8-11,14H,2-7,12-13H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334948
(CHEMBL1649654 | N-methyl-N-(2-phenylethyl)-4-[3-(t...)Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C24H24F3N3O/c1-29(16-15-17-7-3-2-4-8-17)23(31)18-11-13-19(14-12-18)30-21-10-6-5-9-20(21)22(28-30)24(25,26)27/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50334949
(1-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-in...)Show InChI InChI=1S/C17H17F3N2O/c1-11(23)10-12-6-8-13(9-7-12)22-15-5-3-2-4-14(15)16(21-22)17(18,19)20/h6-9H,2-5,10H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334947
(CHEMBL1649655 | N,N-dimethyl-4-[3-(trifluoromethyl...)Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C16H18F3N3O2S/c1-21(2)25(23,24)12-9-7-11(8-10-12)22-14-6-4-3-5-13(14)15(20-22)16(17,18)19/h7-10H,3-6H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50334937
(1-({2-Fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrah...)Show SMILES Fc1cc(ccc1CN1CCCC1=O)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50334948
(CHEMBL1649654 | N-methyl-N-(2-phenylethyl)-4-[3-(t...)Show SMILES CN(CCc1ccccc1)C(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C24H24F3N3O/c1-29(16-15-17-7-3-2-4-8-17)23(31)18-11-13-19(14-12-18)30-21-10-6-5-9-20(21)22(28-30)24(25,26)27/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334946
(1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TR...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(CC(=O)N2CCCC2)cc1 Show InChI InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50334938
(CHEMBL1649672 | N-({4-[3-(trifluoromethyl)-4,5,6,7...)Show SMILES CCC(=O)NCc1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C18H20F3N3O/c1-2-16(25)22-11-12-7-9-13(10-8-12)24-15-6-4-3-5-14(15)17(23-24)18(19,20)21/h7-10H,2-6,11H2,1H3,(H,22,25) | 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 | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334942
(1-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-in...)Show InChI InChI=1S/C16H15F3N2O/c1-10(22)11-6-8-12(9-7-11)21-14-5-3-2-4-13(14)15(20-21)16(17,18)19/h6-9H,2-5H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50334941
(1-(4-(methylsulfonyl)phenyl)-3-(trifluoromethyl)-4...)Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C15H15F3N2O2S/c1-23(21,22)11-8-6-10(7-9-11)20-13-5-3-2-4-12(13)14(19-20)15(16,17)18/h6-9H,2-5H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334945
(1-{4-[1,1-difluoro-2-oxo-2-(1-pyrrolidinyl)ethyl]p...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(cc1)C(F)(F)C(=O)N1CCCC1 Show InChI InChI=1S/C20H20F5N3O/c21-19(22,18(29)27-11-3-4-12-27)13-7-9-14(10-8-13)28-16-6-2-1-5-15(16)17(26-28)20(23,24)25/h7-10H,1-6,11-12H2 | 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 | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334939
(1-({4-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-i...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(CN2CCCC2=O)cc1 Show InChI InChI=1S/C19H20F3N3O/c20-19(21,22)18-15-4-1-2-5-16(15)25(23-18)14-9-7-13(8-10-14)12-24-11-3-6-17(24)26/h7-10H,1-6,11-12H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50334941
(1-(4-(methylsulfonyl)phenyl)-3-(trifluoromethyl)-4...)Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C15H15F3N2O2S/c1-23(21,22)11-8-6-10(7-9-11)20-13-5-3-2-4-12(13)14(19-20)15(16,17)18/h6-9H,2-5H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50334950
(CHEMBL1594422 | N,N-Dimethyl-4-[3-(trifluoromethyl...)Show SMILES CN(C)C(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50334940
(1-{4-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]pheny...)Show SMILES CC(C(=O)N1CCCC1)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C21H24F3N3O/c1-14(20(28)26-12-4-5-13-26)15-8-10-16(11-9-15)27-18-7-3-2-6-17(18)19(25-27)21(22,23)24/h8-11,14H,2-7,12-13H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50334935
(1-{4-[1-(1-pyrrolidinylcarbonyl)cyclopropyl]phenyl...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(cc1)C1(CC1)C(=O)N1CCCC1 Show InChI InChI=1S/C22H24F3N3O/c23-22(24,25)19-17-5-1-2-6-18(17)28(26-19)16-9-7-15(8-10-16)21(11-12-21)20(29)27-13-3-4-14-27/h7-10H,1-6,11-14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334932
(CHEMBL1649660 | N-butyl-N-methyl-4-[3-(trifluorome...)Show SMILES CCCCN(C)C(=O)c1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C20H24F3N3O/c1-3-4-13-25(2)19(27)14-9-11-15(12-10-14)26-17-8-6-5-7-16(17)18(24-26)20(21,22)23/h9-12H,3-8,13H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50334943
(1-[4-(1-Pyrrolidinylcarbonyl)phenyl]-3-(trifluorom...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(cc1)C(=O)N1CCCC1 Show InChI InChI=1S/C19H20F3N3O/c20-19(21,22)17-15-5-1-2-6-16(15)25(23-17)14-9-7-13(8-10-14)18(26)24-11-3-4-12-24/h7-10H,1-6,11-12H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
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| Article
PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334944
(1-{3-Fluoro-4-[2-oxo-2-(1-pyrrolidinyl)ethyl]pheny...)Show SMILES Fc1cc(ccc1CC(=O)N1CCCC1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C20H21F4N3O/c21-16-12-14(8-7-13(16)11-18(28)26-9-3-4-10-26)27-17-6-2-1-5-15(17)19(25-27)20(22,23)24/h7-8,12H,1-6,9-11H2 | 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 | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50334931
(CHEMBL1649663 | N,N-Dimethyl-2-{4-[3-(trifluoromet...)Show SMILES CN(C)C(=O)Cc1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F Show InChI InChI=1S/C18H20F3N3O/c1-23(2)16(25)11-12-7-9-13(10-8-12)24-15-6-4-3-5-14(15)17(22-24)18(19,20)21/h7-10H,3-6,11H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50334935
(1-{4-[1-(1-pyrrolidinylcarbonyl)cyclopropyl]phenyl...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(cc1)C1(CC1)C(=O)N1CCCC1 Show InChI InChI=1S/C22H24F3N3O/c23-22(24,25)19-17-5-1-2-6-18(17)28(26-19)16-9-7-15(8-10-16)21(11-12-21)20(29)27-13-3-4-14-27/h7-10H,1-6,11-14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50334936
(CHEMBL1649665 | N-cyclopentyl-2-{4-[3-(trifluorome...)Show SMILES FC(F)(F)c1nn(c2CCCCc12)-c1ccc(CC(=O)NC2CCCC2)cc1 Show InChI InChI=1S/C21H24F3N3O/c22-21(23,24)20-17-7-3-4-8-18(17)27(26-20)16-11-9-14(10-12-16)13-19(28)25-15-5-1-2-6-15/h9-12,15H,1-8,13H2,(H,25,28) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sussex
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 by fluorescence assay |
J Med Chem 54: 78-94 (2011)
Article DOI: 10.1021/jm100679e
BindingDB Entry DOI: 10.7270/Q21C1XVG |
More data for this
Ligand-Target Pair | |
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