Found 67 hits Enz. Inhib. hit(s) with all data for entry = 50001684 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 |
|---|
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443007
(CHEMBL1236225 | PT70)Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.0220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50296318
(CHEMBL4177124)Show InChI InChI=1S/C18H21BrO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-CoA as substrate by spectrophotometric analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM190650
(LOX inhibitor, MLS000545091 | PT91)Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 0.960 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295339
(CHEMBL4162042)Show SMILES CC(c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1)n1ccc(C)n1 Show InChI InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295342
(CHEMBL4163167)Show SMILES CCCc1cc(ccn1)C(=O)c1cc[n+](cc1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C30H36N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H5-,31,32,34,35,44,45,46,47,48)/p+1/t18-,19-,22-,23-,24-,25-,29-,30-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA I21V mutant using trans-2-decenoyl-CoA as substrate by spectrophotometric analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM97445
(PT119)Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA T2A mutant |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA S94A mutant using trans-2-decenoyl-CoA as substrate by spectrophotometric analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295424
(CHEMBL4171082)Show SMILES CCc1cc(ccn1)C(=O)c1cc[n+](cc1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C29H34N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H5-,30,31,33,34,43,44,45,46,47)/p+1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295808
(CHEMBL4172132)Show InChI InChI=1S/C17H18Cl2O2/c1-2-3-4-5-12-6-8-17(15(20)10-12)21-16-9-7-13(18)11-14(16)19/h6-11,20H,2-5H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM190658
(PT155)Show InChI InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50277229
(CHEMBL4166541)Show SMILES Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc2ccc(F)cc2Cl)n1 Show InChI InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443007
(CHEMBL1236225 | PT70)Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 114 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as enzyme-inhibitor complex b... |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50373355
(CHEMBL264415 | PT10)Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 129 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295563
(CHEMBL4159801)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H31N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-39H,8-9H2,(H7-,28,29,31,32,40,41,42,43,44,45,46,47)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 172 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of [125I]VCAM-Ig binding to Alpha-4 beta-1 (VLA-4) of Jurkat cells |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 172 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA D2A mutant |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)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
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate in presence of NADH |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)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
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295331
(CHEMBL4168222)Show InChI InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 229 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443007
(CHEMBL1236225 | PT70)Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 427 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA V203A mutant expressed in Escherichia coli BL21(DE3) pLysS cells using C8-CoA as substrate by UV-vis sp... |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443007
(CHEMBL1236225 | PT70)Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 913 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA V203A mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as enzyme-inhibitor complex b... |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295836
(CHEMBL4161697)Show SMILES CCCCc1ccnc(Cc2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)c1 Show InChI InChI=1S/C22H21Cl2NO2/c1-2-3-4-15-9-10-25-18(11-15)12-16-5-7-22(20(26)13-16)27-21-8-6-17(23)14-19(21)24/h5-11,13-14,26H,2-4,12H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295331
(CHEMBL4168222)Show InChI InChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escherichia coli BL21(DE3) pLysS cells using C8-CoA as substrate by UV-vis sp... |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443004
(CHEMBL3088173)Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using dodecenoyl-CoA as substrate in presence of NADH by fluorimetric analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50296318
(CHEMBL4177124)Show InChI InChI=1S/C18H21BrO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA T2A mutant |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM25420
(2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol | ...)Show InChI InChI=1S/C20H16Cl2O2/c21-16-9-11-19(17(22)13-16)24-20-10-8-15(12-18(20)23)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM190650
(LOX inhibitor, MLS000545091 | PT91)Show InChI InChI=1S/C14H15ClN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h6-10H,1-5H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443007
(CHEMBL1236225 | PT70)Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 50.7 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443007
(CHEMBL1236225 | PT70)Show InChI InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM25419
(5-benzyl-2-(2,4-dichlorophenoxy)phenol | Triclosan...)Show InChI InChI=1S/C19H14Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h1-9,11-12,22H,10H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295334
(CHEMBL4167661)Show SMILES CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1sc2ccccc2c1C |r,wU:9.9,wD:24.29,21.22,(24.58,-52.49,;25.91,-53.27,;27.25,-52.5,;27.25,-50.96,;28.58,-53.27,;29.92,-52.5,;29.92,-50.96,;31.25,-50.19,;32.58,-50.96,;32.59,-52.5,;33.93,-53.27,;33.93,-54.81,;32.59,-55.57,;32.6,-57.11,;33.93,-57.88,;35.27,-57.1,;35.26,-55.56,;31.25,-53.27,;31.25,-54.81,;33.91,-50.19,;33.91,-48.65,;35.25,-50.95,;36.58,-50.18,;37.91,-50.95,;37.91,-52.49,;36.58,-53.26,;35.25,-52.49,;39.24,-53.27,;40.58,-52.5,;40.58,-50.96,;41.91,-53.27,;43.25,-52.5,;44.7,-53.02,;45.63,-51.79,;47.16,-51.67,;47.81,-50.28,;46.93,-49.02,;45.41,-49.15,;44.76,-50.53,;43.29,-50.96,;42.06,-50.03,)| Show InChI InChI=1S/C32H38N4O4S/c1-21-25-10-6-7-11-27(25)41-28(21)19-29(37)34-24-14-12-23(13-15-24)31(39)36-17-16-35(20-30(38)33-2)32(40)26(36)18-22-8-4-3-5-9-22/h3-11,23-24,26H,12-20H2,1-2H3,(H,33,38)(H,34,37)/t23-,24+,26-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM25413
(5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol...)Show InChI InChI=1S/C19H20Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h6-9,11-13,22H,1-5,10H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM25796
(5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H...)Show SMILES O=C(N1CCN(CC1)C1c2ccccc2-c2ccccc12)c1ccc2[nH]ccc2c1 Show InChI InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-CoA as substrate |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50373355
(CHEMBL264415 | PT10)Show InChI InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 182 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition concentration against human adenosine kinase |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295332
(CHEMBL4174928)Show SMILES Cc1csc(n1)C(C)(O)c1n[nH]\c(=N/C(=O)c2c(F)cccc2F)s1 Show InChI InChI=1S/C15H12F2N4O2S2/c1-7-6-24-12(18-7)15(2,23)13-20-21-14(25-13)19-11(22)10-8(16)4-3-5-9(10)17/h3-6,23H,1-2H3,(H,19,21,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using dodecenoyl-CoA as substrate in presence of NADH by fluorimetric analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM97445
(PT119)Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 236 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition concentration against human adenosine kinase |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295336
(CHEMBL4163172)Show SMILES CNC(=O)c1cnc(NC2CCN(CC2)c2ccccn2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1 Show InChI InChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 297 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 323 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA D2A mutant |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295340
(CHEMBL4174518)Show SMILES NC(=O)c1c[n+](ccc1C(=O)c1ccncc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,15-16,19-22,26-27,37-40H,8-9H2,(H5-,28,29,31,32,41,42,43,44,45)/p+1/t15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 323 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA S94A mutant |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM15677
(1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidi...)Show SMILES Clc1cc(Cl)cc(NC(=O)C2CN(C3CCCCC3)C(=O)C2)c1 Show InChI InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate by fluorimetric method |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295341
(CHEMBL3597020)Show SMILES CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1 Show InChI InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 570 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
In vitro inhibition of [125I]VCAM-Ig binding to very late antigen -4 on jurkat cells. |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295333
(CHEMBL3742313)Show InChI InChI=1S/C18H21NO2/c20-16-12-15(11-13-7-3-1-4-8-13)19-18(21)17(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 590 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295335
(CHEMBL4176028)Show SMILES CNC(=O)CN(Cc1ccc(F)cc1)C(=O)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1sc2ccccc2c1C |r,wD:19.23,16.16,(5.66,-5.72,;6.99,-4.95,;8.33,-5.71,;8.34,-7.26,;9.66,-4.94,;11,-5.71,;11.01,-7.25,;11.76,-8.58,;10.99,-9.9,;11.74,-11.23,;13.28,-11.24,;14.04,-12.58,;14.05,-9.91,;13.29,-8.59,;12.33,-4.93,;12.33,-3.39,;13.67,-5.7,;15,-4.92,;16.33,-5.7,;16.33,-7.24,;15,-8,;13.67,-7.24,;17.67,-8.01,;19,-7.24,;19.01,-5.7,;20.34,-8.02,;21.68,-7.25,;23.13,-7.77,;24.07,-6.54,;25.59,-6.41,;26.25,-5.02,;25.37,-3.76,;23.84,-3.89,;23.19,-5.28,;21.72,-5.71,;20.49,-4.77,)| Show InChI InChI=1S/C28H32FN3O3S/c1-18-23-5-3-4-6-24(23)36-25(18)15-26(33)31-22-13-9-20(10-14-22)28(35)32(17-27(34)30-2)16-19-7-11-21(29)12-8-19/h3-8,11-12,20,22H,9-10,13-17H2,1-2H3,(H,30,34)(H,31,33)/t20-,22+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM15651
(N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-...)Show InChI InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 890 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate by fluorimetric method |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM15669
(N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrr...)Show InChI InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 970 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate by fluorimetric method |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)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/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis InhA |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047
BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Search and Browse
