BDBM50230198 CHEMBL4087725

SMILES: COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1

InChI Key: InChIKey=FLECULXDKQQRRJ-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 50230198   

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
Carbonic anhydrase (Homo sapiens (Human))	BDBM50230198 (CHEMBL4087725) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1 Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-5-19-6-12-29(35)39-27(19)16-23)25-15-22(37-2)10-11-26(25)33(18)30(36)20-3-7-21(31)8-4-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay				J Med Chem 60: 1159-1170 (2017) BindingDB Entry DOI: 10.7270/Q2PC34NX
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50230198 (CHEMBL4087725) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1 Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-5-19-6-12-29(35)39-27(19)16-23)25-15-22(37-2)10-11-26(25)33(18)30(36)20-3-7-21(31)8-4-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay				J Med Chem 60: 1159-1170 (2017) BindingDB Entry DOI: 10.7270/Q2PC34NX
					More data for this Ligand-Target Pair
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50230198 (CHEMBL4087725) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1 Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-5-19-6-12-29(35)39-27(19)16-23)25-15-22(37-2)10-11-26(25)33(18)30(36)20-3-7-21(31)8-4-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay				J Med Chem 60: 1159-1170 (2017) BindingDB Entry DOI: 10.7270/Q2PC34NX
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50230198 (CHEMBL4087725) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1 Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-5-19-6-12-29(35)39-27(19)16-23)25-15-22(37-2)10-11-26(25)33(18)30(36)20-3-7-21(31)8-4-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay				J Med Chem 60: 1159-1170 (2017) BindingDB Entry DOI: 10.7270/Q2PC34NX
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50230198 (CHEMBL4087725) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1 Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-5-19-6-12-29(35)39-27(19)16-23)25-15-22(37-2)10-11-26(25)33(18)30(36)20-3-7-21(31)8-4-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay				J Med Chem 60: 1159-1170 (2017) BindingDB Entry DOI: 10.7270/Q2PC34NX
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50230198 (CHEMBL4087725) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1 Show InChI InChI=1S/C30H25ClN2O6/c1-18-24(17-28(34)32-13-14-38-23-9-5-19-6-12-29(35)39-27(19)16-23)25-15-22(37-2)10-11-26(25)33(18)30(36)20-3-7-21(31)8-4-20/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay				J Med Chem 60: 1159-1170 (2017) BindingDB Entry DOI: 10.7270/Q2PC34NX
					More data for this Ligand-Target Pair