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...) | BDBM50527800 (CHEMBL4591748) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50527797 (CHEMBL4435863) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50527801 (CHEMBL4444080) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50527798 (CHEMBL4439827) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50527796 (CHEMBL4473331) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50169700 (CHEMBL3806115) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.13E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50527802 (CHEMBL4541593) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50169702 (CHEMBL3805279) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50169698 (CHEMBL3806191) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50169702 (CHEMBL3805279) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50169700 (CHEMBL3806115) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50169698 (CHEMBL3806191) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50169702 (CHEMBL3805279) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50169700 (CHEMBL3806115) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50169698 (CHEMBL3806191) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50169700 (CHEMBL3806115) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50169698 (CHEMBL3806191) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50169702 (CHEMBL3805279) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50527799 (CHEBI:60704 | CHEMBL2387748) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | >1.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH... | J Med Chem 63: 4749-4761 (2020) Article DOI: 10.1021/acs.jmedchem.0c00007 BindingDB Entry DOI: 10.7270/Q2Z3233P | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cytochrome P450 144 [31-434] (Mycobacterium tuberculosis) | BDBM222346 (CYP144A1 ligand, 1) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 8.20E+4 | n/a | n/a | n/a | 7.0 | n/a |
University of Cambridge | Assay Description Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,... | Biochemistry 56: 1559-1572 (2017) Article DOI: 10.1021/acs.biochem.6b00954 BindingDB Entry DOI: 10.7270/Q2SJ1JF3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 144 [31-434] (Mycobacterium tuberculosis) | BDBM222349 (CYP144A1 ligand, 4) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | n/a | 2.30E+5 | n/a | n/a | n/a | 7.0 | n/a |
University of Cambridge | Assay Description Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,... | Biochemistry 56: 1559-1572 (2017) Article DOI: 10.1021/acs.biochem.6b00954 BindingDB Entry DOI: 10.7270/Q2SJ1JF3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 144 [31-434] (Mycobacterium tuberculosis) | BDBM7886 (1-PIM | 1-phenyl-1H-imidazole | 1-phenylimidazole ...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 2.90E+5 | n/a | n/a | n/a | 7.0 | n/a |
University of Cambridge | Assay Description Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,... | Biochemistry 56: 1559-1572 (2017) Article DOI: 10.1021/acs.biochem.6b00954 BindingDB Entry DOI: 10.7270/Q2SJ1JF3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mycocyclosin synthase (Mycobacterium tuberculosis) | BDBM31774 (CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...) | 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/a | n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 144 [31-434] (Mycobacterium tuberculosis) | BDBM222348 (CYP144A1 ligand, 3) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | n/a | 1.40E+5 | n/a | n/a | n/a | 7.5 | 25 |
University of Cambridge | Assay Description ITC binding isotherms were recorded on a MicroCal ITC200 instrument (MalvernInstruments). Titrations were conducted at 25 °C by injecting aliquots (2... | Biochemistry 56: 1559-1572 (2017) Article DOI: 10.1021/acs.biochem.6b00954 BindingDB Entry DOI: 10.7270/Q2SJ1JF3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mycocyclosin synthase (Mycobacterium tuberculosis) | BDBM31772 (1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Mycocyclosin synthase (Mycobacterium tuberculosis) | BDBM31773 (ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a |
University of Cambridge Curated by ChEMBL | Assay Description Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay | J Med Chem 59: 3272-302 (2016) Article DOI: 10.1021/acs.jmedchem.6b00007 BindingDB Entry DOI: 10.7270/Q2MS3VN4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 144 [31-434] (Mycobacterium tuberculosis) | BDBM222347 (CYP144A1 ligand, 2) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | n/a | 2.00E+5 | n/a | n/a | n/a | 7.0 | n/a |
University of Cambridge | Assay Description Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,... | Biochemistry 56: 1559-1572 (2017) Article DOI: 10.1021/acs.biochem.6b00954 BindingDB Entry DOI: 10.7270/Q2SJ1JF3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 144 [31-434] (Mycobacterium tuberculosis) | BDBM24656 (4-PIM | 4-Phenylimidazole | 4-phenyl-1H-imidazole ...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 2.98E+6 | n/a | n/a | n/a | 7.0 | n/a |
University of Cambridge | Assay Description Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,... | Biochemistry 56: 1559-1572 (2017) Article DOI: 10.1021/acs.biochem.6b00954 BindingDB Entry DOI: 10.7270/Q2SJ1JF3 | |||||||||||
More data for this Ligand-Target Pair |