Found 88 hits with Last Name = 'willand' and Initial = 'n' 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 |
|---|
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351798
(CHEMBL1824184)Show SMILES CCCCn1ncc(C(O)=O)c1Nc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C21H21N7O2/c1-2-3-12-28-20(18(13-22-28)21(29)30)23-15-10-8-14(9-11-15)16-6-4-5-7-17(16)19-24-26-27-25-19/h4-11,13,23H,2-3,12H2,1H3,(H,29,30)(H,24,25,26,27) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50056302
(1-Butyl-5-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)Show SMILES CCCCn1ncc(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C22H22N6O2/c1-2-3-12-28-20(19(14-23-28)22(29)30)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,29,30)(H,24,25,26,27) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602370
(CHEMBL5186518)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC(F)(F)F)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602369
(CHEMBL5201484)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(cc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602368
(CHEMBL5171834)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(Cl)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602371
(CHEMBL5202255)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(nc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602369
(CHEMBL5201484)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(cc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602370
(CHEMBL5186518)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC(F)(F)F)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602368
(CHEMBL5171834)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(Cl)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602370
(CHEMBL5186518)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC(F)(F)F)cc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602369
(CHEMBL5201484)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(cc1)C(F)(F)F)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602371
(CHEMBL5202255)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(nc1)C(F)(F)F)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602368
(CHEMBL5171834)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(Cl)cc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 96 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602367
(CHEMBL5206556)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602371
(CHEMBL5202255)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(nc1)C(F)(F)F)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602366
(CHEMBL5182198)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccccc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363052
(CHEMBL1946956)Show SMILES FC(F)(F)CCCC(=O)N1CCC(CC1)c1nc(no1)-c1nccs1 Show InChI InChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602366
(CHEMBL5182198)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccccc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343344
(1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-o...)Show InChI InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase Ndh
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602367
(CHEMBL5206556)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC)cc1)C2)C(C)C |r| | MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343346
(4-Methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-y...)Show InChI InChI=1S/C17H23N3O2S/c1-12(2)5-6-15(21)20-9-7-13(8-10-20)17-18-16(19-22-17)14-4-3-11-23-14/h3-4,11-13H,5-10H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602366
(CHEMBL5182198)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccccc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 980 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363017
(CHEMBL1945812)Show SMILES COc1ccc2nc(sc2c1)-c1noc(n1)C1CCN(CC1)C(=O)CCC(F)(F)F Show InChI InChI=1S/C19H19F3N4O3S/c1-28-12-2-3-13-14(10-12)30-18(23-13)16-24-17(29-25-16)11-5-8-26(9-6-11)15(27)4-7-19(20,21)22/h2-3,10-11H,4-9H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343347
(2-Cyclopropyl-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiaz...)Show InChI InChI=1S/C16H19N3O2S/c20-14(10-11-3-4-11)19-7-5-12(6-8-19)16-17-15(18-21-16)13-2-1-9-22-13/h1-2,9,11-12H,3-8,10H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343348
(2-Cyclopentyl-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiaz...)Show InChI InChI=1S/C18H23N3O2S/c22-16(12-13-4-1-2-5-13)21-9-7-14(8-10-21)18-19-17(20-23-18)15-6-3-11-24-15/h3,6,11,13-14H,1-2,4-5,7-10,12H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343350
(4,4,4-trifluoro-1-(4-(3-(thiophen-2-yl)-1,2,4-oxad...)Show InChI InChI=1S/C15H16F3N3O2S/c16-15(17,18)6-3-12(22)21-7-4-10(5-8-21)14-19-13(20-23-14)11-2-1-9-24-11/h1-2,9-10H,3-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351802
(CHEMBL1824000)Show SMILES CCOC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)nc1N(C(C)=O)c1cccc(C)c1 Show InChI InChI=1S/C29H27N7O3/c1-4-39-29(38)26-18-35(32-28(26)36(20(3)37)23-9-7-8-19(2)16-23)17-21-12-14-22(15-13-21)24-10-5-6-11-25(24)27-30-33-34-31-27/h5-16,18H,4,17H2,1-3H3,(H,30,31,33,34) | PDB
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343350
(4,4,4-trifluoro-1-(4-(3-(thiophen-2-yl)-1,2,4-oxad...)Show InChI InChI=1S/C15H16F3N3O2S/c16-15(17,18)6-3-12(22)21-7-4-10(5-8-21)14-19-13(20-23-14)11-2-1-9-24-11/h1-2,9-10H,3-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351804
(CHEMBL1824001)Show SMILES CCOC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)nc1N(C(C)=O)c1cc(C)cc(C)c1 Show InChI InChI=1S/C30H29N7O3/c1-5-40-30(39)27-18-36(33-29(27)37(21(4)38)24-15-19(2)14-20(3)16-24)17-22-10-12-23(13-11-22)25-8-6-7-9-26(25)28-31-34-35-32-28/h6-16,18H,5,17H2,1-4H3,(H,31,32,34,35) | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351803
(CHEMBL1823999)Show SMILES CCOC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)nc1N(C(C)=O)c1ccccc1 Show InChI InChI=1S/C28H25N7O3/c1-3-38-28(37)25-18-34(31-27(25)35(19(2)36)22-9-5-4-6-10-22)17-20-13-15-21(16-14-20)23-11-7-8-12-24(23)26-29-32-33-30-26/h4-16,18H,3,17H2,1-2H3,(H,29,30,32,33) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343351
(4,4,4-Trifluoro-1-[(R)-3-(3-thiophen-2-yl-1,2,4-ox...)Show SMILES FC(F)(F)CCC(=O)N1CC[C@H](C1)c1nc(no1)-c1cccs1 |r| Show InChI InChI=1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343351
(4,4,4-Trifluoro-1-[(R)-3-(3-thiophen-2-yl-1,2,4-ox...)Show SMILES FC(F)(F)CCC(=O)N1CC[C@H](C1)c1nc(no1)-c1cccs1 |r| Show InChI InChI=1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351799
(CHEMBL1824004)Show SMILES CCOC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)nc1Nc1cccc(C)c1 Show InChI InChI=1S/C27H25N7O2/c1-3-36-27(35)24-17-34(31-25(24)28-21-8-6-7-18(2)15-21)16-19-11-13-20(14-12-19)22-9-4-5-10-23(22)26-29-32-33-30-26/h4-15,17H,3,16H2,1-2H3,(H,28,31)(H,29,30,32,33) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
Type II NADH:quinone oxidoreductase NdhA
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50602367
(CHEMBL5206556)Show SMILES [H][C@]12CCC(=O)N3[C@H](CO[C@]13CCN(Cc1ccc(OC)cc1)C2)C(C)C |r| | MMDB
Reactome pathway
KEGG
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| PC cid
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| Article
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| n/a | n/a | 2.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01493
BindingDB Entry DOI: 10.7270/Q24F1VTT |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363015
(CHEMBL1945701)Show InChI InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2 | PDB
UniProtKB/SwissProt
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| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
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| PDB
Article
PubMed
| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HTH-type transcriptional regulator EthR
(Mycobacterium smegmatis (strain ATCC 700084 / mc(2...) | BDBM50395186
(CHEMBL1612418)Show SMILES Cc1ccc(cc1)-n1nc2ccc(NC(=O)COc3ccccc3C)cc2n1 Show InChI InChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27) | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition at EthR in Mycobacterium smegmatis mc2 155 assessed as reactivation of beta-glucuronidase activity measured over 48 hrs by Spectrophotomet... |
J Med Chem 55: 6391-402 (2012)
Article DOI: 10.1021/jm300377g
BindingDB Entry DOI: 10.7270/Q2S183MF |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343349
(2-Cyclohexyl-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazo...)Show InChI InChI=1S/C19H25N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h4,7,12,14-15H,1-3,5-6,8-11,13H2 | PDB
UniProtKB/SwissProt
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 |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair | |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351801
(CHEMBL1824002)Show SMILES CCOC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)nc1N(C(C)=O)c1ccc(C)cc1 Show InChI InChI=1S/C29H27N7O3/c1-4-39-29(38)26-18-35(32-28(26)36(20(3)37)23-15-9-19(2)10-16-23)17-21-11-13-22(14-12-21)24-7-5-6-8-25(24)27-30-33-34-31-27/h5-16,18H,4,17H2,1-3H3,(H,30,31,33,34) | PDB
Reactome pathway
KEGG
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343345
(2-Phenyl-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-...)Show InChI InChI=1S/C19H19N3O2S/c23-17(13-14-5-2-1-3-6-14)22-10-8-15(9-11-22)19-20-18(21-24-19)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay |
J Med Chem 54: 2994-3010 (2011)
Article DOI: 10.1021/jm200076a
BindingDB Entry DOI: 10.7270/Q2SJ1KXS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Type-1 angiotensin II receptor
(Homo sapiens (Human)) | BDBM50351800
(CHEMBL1824003)Show SMILES CCOC(=O)c1cn(Cc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)nc1N(C(C)=O)c1ccc(CC)cc1 Show InChI InChI=1S/C30H29N7O3/c1-4-21-12-16-24(17-13-21)37(20(3)38)29-27(30(39)40-5-2)19-36(33-29)18-22-10-14-23(15-11-22)25-8-6-7-9-26(25)28-31-34-35-32-28/h6-17,19H,4-5,18H2,1-3H3,(H,31,32,34,35) | PDB
Reactome pathway
KEGG
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antibodypedia
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description
Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor expressed in HEK293 cells after 120 mins by liquid scintillation counting |
Eur J Med Chem 46: 3867-76 (2011)
Article DOI: 10.1016/j.ejmech.2011.05.056
BindingDB Entry DOI: 10.7270/Q2R78FKW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363018
(CHEMBL1945813)Show SMILES FC(F)(F)CCC(=O)N1CCC(CC1)c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 9.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343351
(4,4,4-Trifluoro-1-[(R)-3-(3-thiophen-2-yl-1,2,4-ox...)Show SMILES FC(F)(F)CCC(=O)N1CC[C@H](C1)c1nc(no1)-c1cccs1 |r| Show InChI InChI=1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50343350
(4,4,4-trifluoro-1-(4-(3-(thiophen-2-yl)-1,2,4-oxad...)Show InChI InChI=1S/C15H16F3N3O2S/c16-15(17,18)6-3-12(22)21-7-4-10(5-8-21)14-19-13(20-23-14)11-2-1-9-24-11/h1-2,9-10H,3-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363014
(CHEMBL1945700)Show InChI InChI=1S/C16H18F3N3O2S/c17-16(18,19)6-3-14(23)22-7-4-11(5-8-22)15-20-13(21-24-15)10-12-2-1-9-25-12/h1-2,9,11H,3-8,10H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363015
(CHEMBL1945701)Show InChI InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363016
(CHEMBL1945811)Show InChI InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-11(22)21-5-2-9(3-6-21)13-19-12(20-23-13)10-7-18-8-24-10/h7-9H,1-6H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363017
(CHEMBL1945812)Show SMILES COc1ccc2nc(sc2c1)-c1noc(n1)C1CCN(CC1)C(=O)CCC(F)(F)F Show InChI InChI=1S/C19H19F3N4O3S/c1-28-12-2-3-13-14(10-12)30-18(23-13)16-24-17(29-25-16)11-5-8-26(9-6-11)15(27)4-7-19(20,21)22/h2-3,10-11H,4-9H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 200 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363018
(CHEMBL1945813)Show SMILES FC(F)(F)CCC(=O)N1CCC(CC1)c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363019
(CHEMBL1945814)Show SMILES FC(F)(F)CCC(=O)N1CCC(CC1)c1nc(no1)-c1cnccn1 Show InChI InChI=1S/C15H16F3N5O2/c16-15(17,18)4-1-12(24)23-7-2-10(3-8-23)14-21-13(22-25-14)11-9-19-5-6-20-11/h5-6,9-10H,1-4,7-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
HTH-type transcriptional regulator EthR
(Mycobacterium tuberculosis) | BDBM50363020
(CHEMBL1945815)Show SMILES FC(F)(F)CCC(=O)N1CCC(CC1)c1nc(no1)-c1ncccn1 Show InChI InChI=1S/C15H16F3N5O2/c16-15(17,18)5-2-11(24)23-8-3-10(4-9-23)14-21-13(22-25-14)12-19-6-1-7-20-12/h1,6-7,10H,2-5,8-9H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a |
Universit£ Lille Nord de France
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as p... |
J Med Chem 55: 68-83 (2012)
Article DOI: 10.1021/jm200825u
BindingDB Entry DOI: 10.7270/Q2RX9CJW |
More data for this
Ligand-Target Pair | |
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