BindingDB PrimarySearch

BDBM50330317 5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S)-6-{8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-2-oxo-2H-chromen-7-yloxy}-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester::5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S)-6-{8-chloro-4-hydroxy-3-[4-hydroxy-3-(4-methyl-pent-3-enyl)-benzoylamino]-2-oxo-2H-chromen-7-yloxy}-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester::CHEMBL303984::Clorobiocin

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C

InChI Key: InChIKey=FJAQNRBDVKIIKK-LFLQOBSNSA-N

Data: 3 IC50 1 Kd

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50330317
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
DNA Gyrase Subunit B (Escherichia coli (strain K12))	BDBM50330317 (5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Universität Tübingen Curated by ChEMBL					Assay Description Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay				Antimicrob Agents Chemother 52: 1982-90 (2008) Article DOI: 10.1128/AAC.01235-07 BindingDB Entry DOI: 10.7270/Q2PG1S0J
Universität Tübingen Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA Gyrase (Staphylococcus aureus)	BDBM50330317 (5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Bharathiar University Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis				Bioorg Med Chem 26: 3438-3452 (2018) Article DOI: 10.1016/j.bmc.2018.05.016 BindingDB Entry DOI: 10.7270/Q2125W5H
Bharathiar University Curated by ChEMBL					More data for this Ligand-Target Pair
DNA Gyrase Subunit A (Staphylococcus aureus)	BDBM50330317 (5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	929	n/a	n/a	n/a	n/a	n/a	n/a
VIT University Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase A expressed in Escherichia coli BL21(DE3) using relaxed pBR322 DNA as substrate incubated for 1 hr by ...				Bioorg Med Chem 25: 1448-1455 (2017) Article DOI: 10.1016/j.bmc.2017.01.007 BindingDB Entry DOI: 10.7270/Q2RJ4MNF
VIT University Curated by ChEMBL					More data for this Ligand-Target Pair
DNA gyrase subunit B (Escherichia coli)	BDBM50330317 (5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli GyrB				J Med Chem 54: 915-29 (2011) Article DOI: 10.1021/jm101121s BindingDB Entry DOI: 10.7270/Q2NS0W23
University of Ljubljana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)