BDBM50116440 CHEMBL3604412

SMILES: OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=FXZWPUZPHVPALL-LMOVPXPDSA-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 = 50116440   

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 12 (Homo sapiens (Human))	BDBM50116440 (CHEMBL3604412) Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
'G. D'Annunzio' University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 5311-8 (2015) BindingDB Entry DOI: 10.7270/Q2D50PQR
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50116440 (CHEMBL3604412) Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1	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	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
'G. D'Annunzio' University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 5311-8 (2015) BindingDB Entry DOI: 10.7270/Q2D50PQR
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50116440 (CHEMBL3604412) Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1	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	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
'G. D'Annunzio' University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 5311-8 (2015) BindingDB Entry DOI: 10.7270/Q2D50PQR
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50116440 (CHEMBL3604412) Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	707	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
'G. D'Annunzio' University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 23: 5311-8 (2015) BindingDB Entry DOI: 10.7270/Q2D50PQR
					More data for this Ligand-Target Pair