BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50008467   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50519563
PNG
(Piperaquine)
Show SMILES Clc1ccc2c(ccnc2c1)N1CCN(CCCN2CCN(CC2)c2ccnc3cc(Cl)ccc23)CC1
Show InChI InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
90n/an/an/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50388532
PNG
(CHEMBL2058833)
Show SMILES CC1(C)N(CCn2c(Nc3ccc(F)cc3)c(nc12)-c1ccc(F)cc1)C(=O)CN
Show InChI InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
156n/an/an/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50519564
PNG
(CHEMBL4545127)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H11F8N5S/c1-7-5-11(27-13(23-7)25-12(26-27)14(2,16)17)24-8-3-4-10(9(15)6-8)28(18,19,20,21)22/h3-6,24H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-dihydroorotate as substrate


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Plasmodium falciparum (isolate 3D7))
BDBM50365230
PNG
(CHEMBL1956285 | US11903936, Compound DSM265 | US92...)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli using L-dihydroorotate as substrate


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50365230
PNG
(CHEMBL1956285 | US11903936, Compound DSM265 | US92...)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.58E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM50519564
PNG
(CHEMBL4545127)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H11F8N5S/c1-7-5-11(27-13(23-7)25-12(26-27)14(2,16)17)24-8-3-4-10(9(15)6-8)28(18,19,20,21)22/h3-6,24H,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of human DHODH expressed in Escherichia coli using L-dihydroorotate as substrate


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50385912
PNG
(CHEMBL2041980)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin)


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50385912
PNG
(CHEMBL2041980)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50385912
PNG
(CHEMBL2041980)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(c1)-c1ccc(nc1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 (unknown origin)


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
BindingDB Entry DOI: 10.7270/Q21J9F41
More data for this
Ligand-Target Pair