BDBM50008558 CHEMBL9113::Toluen::Toluol::phenylmethane::toluene

SMILES: Cc1ccccc1

InChI Key: InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N

Data: 2 IC50  6 Kd

PDB links: 25 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50008558   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acetylcholinesterase (Homo sapiens (Human))	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois Curated by ChEMBL					Assay Description IC50 against acetylcholinesterase; value ranges from 1-4900 nM.				J Med Chem 35: 584-9 (1992) BindingDB Entry DOI: 10.7270/Q20G3J3J
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase.				J Med Chem 35: 584-9 (1992) BindingDB Entry DOI: 10.7270/Q20G3J3J
					More data for this Ligand-Target Pair
Lysozyme(L99A) (Enterobacteria phage T4)	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.02E+5	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Dissociation constant against T4 lysozyme mutant L99A				J Med Chem 48: 3714-28 (2005) Article DOI: 10.1021/jm0491187 BindingDB Entry DOI: 10.7270/Q2VT1SW6
					More data for this Ligand-Target Pair
Endolysin (Enterobacteria phage T4)	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	9.05E+5	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorim...				J Med Chem 56: 2874-84 (2013) Article DOI: 10.1021/jm301823g BindingDB Entry DOI: 10.7270/Q2ZC85SH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endolysin (Enterobacteria phage T4)	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	7.10E+4	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorim...				J Med Chem 56: 2874-84 (2013) Article DOI: 10.1021/jm301823g BindingDB Entry DOI: 10.7270/Q2ZC85SH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endolysin (Enterobacteria phage T4)	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.56E+5	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102Q double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorim...				J Med Chem 56: 2874-84 (2013) Article DOI: 10.1021/jm301823g BindingDB Entry DOI: 10.7270/Q2ZC85SH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endolysin (Enterobacteria phage T4)	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	1.02E+5	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Binding affinity to Enterobacteria phage T4 lysozyme L99A mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry				J Med Chem 56: 2874-84 (2013) Article DOI: 10.1021/jm301823g BindingDB Entry DOI: 10.7270/Q2ZC85SH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysozyme(L99A/M102Q) (Enterobacteria phage T4)	BDBM50008558 (CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...) Show SMILES Cc1ccccc1 Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.56E+5	n/a	n/a	n/a	n/a	n/a
University of California San Francisco Curated by ChEMBL					Assay Description Dissociation constant against T4 lysozyme mutant L99A/M102Q				J Med Chem 48: 3714-28 (2005) Article DOI: 10.1021/jm0491187 BindingDB Entry DOI: 10.7270/Q2VT1SW6
					More data for this Ligand-Target Pair