BDBM8526 CHEMBL1809170::US8822447, 107::US8822448, 184::US9771375, Example 184

SMILES: CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1

InChI Key: InChIKey=SESDCSYISZDSGQ-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 8526   

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
Phosphodiesterase 9 (PDE9) (Rattus norvegicus (Rat))	BDBM8526 (CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...) Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	8.0	n/a
Astellas Pharma Inc. US Patent					Assay Description The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochlo...				US Patent US8822448 (2014) BindingDB Entry DOI: 10.7270/Q2BK1B1J
					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM8526 (CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...) Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	25
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US8822447 (2014) BindingDB Entry DOI: 10.7270/Q2M0443Q
					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM8526 (CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...) Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US9771375 (2017) BindingDB Entry DOI: 10.7270/Q20R9RJW
					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM8526 (CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...) Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutica NV US Patent					Assay Description An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...				US Patent US9771375 (2017) BindingDB Entry DOI: 10.7270/Q20R9RJW
					More data for this Ligand-Target Pair
Ketohexokinase (KHK) Isoform C (Homo sapiens (Human))	BDBM8526 (CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...) Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1 |t:21| Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis				Bioorg Med Chem Lett 21: 4762-7 (2011) Article DOI: 10.1016/j.bmcl.2011.06.067 BindingDB Entry DOI: 10.7270/Q2M61KMR
					More data for this Ligand-Target Pair