BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'xu' and Initial = 'jf'   
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
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537365
PNG
(CHEMBL4579264)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
Show InChI InChI=1S/C22H21NO6S2/c1-26-15-7-5-14(6-8-15)16(24)12-23-21(25)19(31-22(23)30)11-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11H,12H2,1-4H3/b19-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.55E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537354
PNG
(CHEMBL4552935)
Show SMILES COc1cc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C21H19NO5S2/c1-25-16-9-13(10-17(26-2)19(16)27-3)11-18-20(24)22(21(28)29-18)12-15(23)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3/b18-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.12E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537357
PNG
(CHEMBL4586001)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2ccc(C)cc2)C1=O
Show InChI InChI=1S/C20H17NO3S2/c1-13-3-5-14(6-4-13)11-18-19(23)21(20(25)26-18)12-17(22)15-7-9-16(24-2)10-8-15/h3-11H,12H2,1-2H3/b18-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.02E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
DrugBank
PDB
Article
PubMed
n/an/a 6.14E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537356
PNG
(CHEMBL4573708)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C19H14ClNO3S2/c1-24-15-7-5-13(6-8-15)16(22)11-21-18(23)17(26-19(21)25)10-12-3-2-4-14(20)9-12/h2-10H,11H2,1H3/b17-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.84E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537353
PNG
(CHEMBL4552155)
Show SMILES COc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C19H15NO3S2/c1-23-15-9-7-13(8-10-15)11-17-18(22)20(19(24)25-17)12-16(21)14-5-3-2-4-6-14/h2-11H,12H2,1H3/b17-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.24E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents
DrugBank
Article
PubMed
n/an/a 8.29E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537372
PNG
(CHEMBL4524771)
Show SMILES CC(=O)Nc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C20H16N2O3S2/c1-13(23)21-16-9-7-14(8-10-16)11-18-19(25)22(20(26)27-18)12-17(24)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,21,23)/b18-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.16E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537358
PNG
(CHEMBL4555877)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C19H14BrNO3S2/c1-24-15-8-4-13(5-9-15)16(22)11-21-18(23)17(26-19(21)25)10-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3/b17-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.21E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537366
PNG
(CHEMBL4553751)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2ccccc2Cl)C1=O
Show InChI InChI=1S/C19H14ClNO3S2/c1-24-14-8-6-12(7-9-14)16(22)11-21-18(23)17(26-19(21)25)10-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3/b17-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.53E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537371
PNG
(CHEMBL4588928)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C19H14ClNO3S2/c1-24-15-8-4-13(5-9-15)16(22)11-21-18(23)17(26-19(21)25)10-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3/b17-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.65E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537355
PNG
(CHEMBL4517154)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2ccccc2OC)C1=O
Show InChI InChI=1S/C20H17NO4S2/c1-24-15-9-7-13(8-10-15)16(22)12-21-19(23)18(27-20(21)26)11-14-5-3-4-6-17(14)25-2/h3-11H,12H2,1-2H3/b18-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.68E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537368
PNG
(CHEMBL4564531)
Show SMILES CN(C)c1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C20H18N2O2S2/c1-21(2)16-10-8-14(9-11-16)12-18-19(24)22(20(25)26-18)13-17(23)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b18-12+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.74E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537363
PNG
(CHEMBL4570532)
Show SMILES Cc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C19H15NO2S2/c1-13-7-9-14(10-8-13)11-17-18(22)20(19(23)24-17)12-16(21)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b17-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.75E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537352
PNG
(CHEMBL4568422)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2ccc(F)cc2)C1=O
Show InChI InChI=1S/C19H14FNO3S2/c1-24-15-8-4-13(5-9-15)16(22)11-21-18(23)17(26-19(21)25)10-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3/b17-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.01E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537367
PNG
(CHEMBL4569601)
Show SMILES COc1cccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C19H15NO3S2/c1-23-15-9-5-6-13(10-15)11-17-18(22)20(19(24)25-17)12-16(21)14-7-3-2-4-8-14/h2-11H,12H2,1H3/b17-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.26E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537369
PNG
(CHEMBL4552239)
Show SMILES Brc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C18H12BrNO2S2/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.39E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537361
PNG
(CHEMBL4557146)
Show SMILES Clc1ccccc1\C=C1\SC(=S)N(CC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C18H12ClNO2S2/c19-14-9-5-4-8-13(14)10-16-17(22)20(18(23)24-16)11-15(21)12-6-2-1-3-7-12/h1-10H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.58E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537359
PNG
(CHEMBL4521503)
Show SMILES COc1ccccc1\C=C1\SC(=S)N(CC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C19H15NO3S2/c1-23-16-10-6-5-9-14(16)11-17-18(22)20(19(24)25-17)12-15(21)13-7-3-2-4-8-13/h2-11H,12H2,1H3/b17-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.81E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537374
PNG
(CHEMBL4555906)
Show SMILES Oc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C18H13NO3S2/c20-14-8-6-12(7-9-14)10-16-17(22)19(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10,20H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.53E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537370
PNG
(CHEMBL4545197)
Show SMILES O=C(CN1C(=S)S\C(=C\c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C18H13NO2S2/c20-15(14-9-5-2-6-10-14)12-19-17(21)16(23-18(19)22)11-13-7-3-1-4-8-13/h1-11H,12H2/b16-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.02E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537362
PNG
(CHEMBL4548258)
Show SMILES [O-][N+](=O)c1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C18H12N2O4S2/c21-15(13-4-2-1-3-5-13)11-19-17(22)16(26-18(19)25)10-12-6-8-14(9-7-12)20(23)24/h1-10H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.35E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537360
PNG
(CHEMBL4564066)
Show SMILES Clc1cccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C18H12ClNO2S2/c19-14-8-4-5-12(9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-6-2-1-3-7-13/h1-10H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.73E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537373
PNG
(CHEMBL4543078)
Show SMILES Clc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C18H12ClNO2S2/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.01E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50537364
PNG
(CHEMBL4541469)
Show SMILES Fc1ccc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C18H12FNO2S2/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10H,11H2/b16-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.50E+4n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine ...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3


(Escherichia coli)		BDBM50537354
PNG
(CHEMBL4552935)
Show SMILES COc1cc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C21H19NO5S2/c1-25-16-9-13(10-17(26-2)19(16)27-3)11-18-20(24)22(21(28)29-18)12-15(23)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3/b18-11+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.80E+5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KAS3 expressed in Escherichia coli BL21(DE3)

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3


(Escherichia coli)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 8.50E+5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KAS3 expressed in Escherichia coli BL21(DE3)

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3


(Escherichia coli)		BDBM50537365
PNG
(CHEMBL4579264)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
Show InChI InChI=1S/C22H21NO6S2/c1-26-15-7-5-14(6-8-15)16(24)12-23-21(25)19(31-22(23)30)11-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11H,12H2,1-4H3/b19-11+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.00E+5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KAS3 expressed in Escherichia coli BL21(DE3)

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50537354
PNG
(CHEMBL4552935)
Show SMILES COc1cc(\C=C2\SC(=S)N(CC(=O)c3ccccc3)C2=O)cc(OC)c1OC
Show InChI InChI=1S/C21H19NO5S2/c1-25-16-9-13(10-17(26-2)19(16)27-3)11-18-20(24)22(21(28)29-18)12-15(23)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3/b18-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA measured after 60 mins by elect...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
3-oxoacyl-[acyl-carrier-protein] synthase 3


(Escherichia coli)		BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli KAS3 expressed in Escherichia coli BL21(DE3)

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA measured after 60 mins by elect...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50537365
PNG
(CHEMBL4579264)
Show SMILES COc1ccc(cc1)C(=O)CN1C(=S)S\C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
Show InChI InChI=1S/C22H21NO6S2/c1-26-15-7-5-14(6-8-15)16(24)12-23-21(25)19(31-22(23)30)11-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11H,12H2,1-4H3/b19-11+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA measured after 60 mins by elect...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Escherichia coli (strain K12))		BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA measured after 60 mins by elect...

Bioorg Med Chem 27: 1509-1516 (2019)


Article DOI: 10.1016/j.bmc.2019.02.043
BindingDB Entry DOI: 10.7270/Q22J6GD6
More data for this
Ligand-Target Pair