BDBM50398768 CHEMBL2180030

SMILES: COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1

InChI Key: InChIKey=PZSMDBYYYKPYFV-QHCPKHFHSA-N

Data: 7 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 7 hits for monomerid = 50398768   

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))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by IonWorks assay				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	840	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50398768 (CHEMBL2180030) Show SMILES COc1c(C)cc(cc1C)[C@]1(N=C(C)C(N)=N1)c1cccc(c1)-c1cncnc1 |r,c:16,t:12| Show InChI InChI=1S/C23H23N5O/c1-14-8-20(9-15(2)21(14)29-4)23(27-16(3)22(24)28-23)19-7-5-6-17(10-19)18-11-25-13-26-12-18/h5-13H,1-4H3,(H2,24,28)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by IonWorks assay				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair