null

SMILES: CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F

InChI Key: InChIKey=GKKFBOARESVMBW-VWLOTQADSA-N

PDB links: 1 PDB ID matches 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 7 hits for monomerid = 50031613   

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
Cathepsin D (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of cathepsin E (unknown origin)				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin)				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50031613 (CHEMBL3359763) Show SMILES CC1(COC1)C#Cc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cccnc1F |r,c:24| Show InChI InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Amgen, Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA				J Med Chem 57: 9811-31 (2014) Article DOI: 10.1021/jm5012676 BindingDB Entry DOI: 10.7270/Q20G3MRW
					More data for this Ligand-Target Pair				3D Structure (crystal)