BDBM50205596 CHEMBL3889560

SMILES: NC1=C(C#N)C(C2=C(CCCC2=O)O1)c1cccc(c1)-c1nnn[nH]1

InChI Key: InChIKey=HGQVGXMNRILLFR-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50205596   

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 7 (Homo sapiens (Human))	BDBM50205596 (CHEMBL3889560) Show SMILES NC1=C(C#N)C(C2=C(CCCC2=O)O1)c1cccc(c1)-c1nnn[nH]1 |c:1,t:6| Show InChI InChI=1S/C17H14N6O2/c18-8-11-14(15-12(24)5-2-6-13(15)25-16(11)19)9-3-1-4-10(7-9)17-20-22-23-21-17/h1,3-4,7,14H,2,5-6,19H2,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia coli assessed as reduction in CO2 hydration preincubated for 15 mins pr...				Bioorg Med Chem Lett 27: 86-89 (2017) Article DOI: 10.1016/j.bmcl.2016.11.028 BindingDB Entry DOI: 10.7270/Q25D8TT1
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50205596 (CHEMBL3889560) Show SMILES NC1=C(C#N)C(C2=C(CCCC2=O)O1)c1cccc(c1)-c1nnn[nH]1 |c:1,t:6| Show InChI InChI=1S/C17H14N6O2/c18-8-11-14(15-12(24)5-2-6-13(15)25-16(11)19)9-3-1-4-10(7-9)17-20-22-23-21-17/h1,3-4,7,14H,2,5-6,19H2,(H,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli assessed as reduction in CO2 hydration preincubated for 15 mins pr...				Bioorg Med Chem Lett 27: 86-89 (2017) Article DOI: 10.1016/j.bmcl.2016.11.028 BindingDB Entry DOI: 10.7270/Q25D8TT1
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50205596 (CHEMBL3889560) Show SMILES NC1=C(C#N)C(C2=C(CCCC2=O)O1)c1cccc(c1)-c1nnn[nH]1 |c:1,t:6| Show InChI InChI=1S/C17H14N6O2/c18-8-11-14(15-12(24)5-2-6-13(15)25-16(11)19)9-3-1-4-10(7-9)17-20-22-23-21-17/h1,3-4,7,14H,2,5-6,19H2,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli assessed as reduction in CO2 hydration preincubated for 15 mins pr...				Bioorg Med Chem Lett 27: 86-89 (2017) Article DOI: 10.1016/j.bmcl.2016.11.028 BindingDB Entry DOI: 10.7270/Q25D8TT1
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50205596 (CHEMBL3889560) Show SMILES NC1=C(C#N)C(C2=C(CCCC2=O)O1)c1cccc(c1)-c1nnn[nH]1 |c:1,t:6| Show InChI InChI=1S/C17H14N6O2/c18-8-11-14(15-12(24)5-2-6-13(15)25-16(11)19)9-3-1-4-10(7-9)17-20-22-23-21-17/h1,3-4,7,14H,2,5-6,19H2,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 4 expressed in Escherichia coli assessed as reduction in CO2 hydration preincubated for 15 mins pr...				Bioorg Med Chem Lett 27: 86-89 (2017) Article DOI: 10.1016/j.bmcl.2016.11.028 BindingDB Entry DOI: 10.7270/Q25D8TT1
					More data for this Ligand-Target Pair