BDBM50432632 CHEMBL2347211

SMILES: C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F

InChI Key: InChIKey=VVZZZUNCWSTIOI-KRWDZBQOSA-N

Data: 9 IC50

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 9 hits for monomerid = 50432632   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay				Bioorg Med Chem Lett 24: 2033-45 (2014) Article DOI: 10.1016/j.bmcl.2014.03.025 BindingDB Entry DOI: 10.7270/Q2H41T0Z
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.840	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) assessed as reduction in amyloid beta production by cell based assay				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair