BindingDB PrimarySearch

BDBM24104 1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12-fluoro-5-phenyl-8-oxa-2,3-diazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,10,12-tetraen-4-yl]ethan-1-one::CHEMBL250125::dihydropyrazolobenzoxazine, 1

SMILES: CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CC1

InChI Key: InChIKey=BWKAHABETZLDBG-AHKZPQOWSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 24104
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5) (Homo sapiens (Human))	BDBM24104 (1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.0	23
Merck Research Laboratories					Assay Description The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...				Bioorg Med Chem Lett 17: 5677-82 (2007) Article DOI: 10.1016/j.bmcl.2007.07.074 BindingDB Entry DOI: 10.7270/Q20C4T36
Merck Research Laboratories					More data for this Ligand-Target Pair
Kinesin-like protein 1 (Homo sapiens (Human))	BDBM24104 (1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of kinesin spindle protein				Bioorg Med Chem Lett 17: 5671-6 (2007) Article DOI: 10.1016/j.bmcl.2007.07.067 BindingDB Entry DOI: 10.7270/Q261101N
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM24104 (1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of hERG expressed in HEK cells				Bioorg Med Chem Lett 17: 5671-6 (2007) Article DOI: 10.1016/j.bmcl.2007.07.067 BindingDB Entry DOI: 10.7270/Q261101N
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM24104 (1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	7.4	22
Merck Research Laboratories					Assay Description The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...				Bioorg Med Chem Lett 17: 5677-82 (2007) Article DOI: 10.1016/j.bmcl.2007.07.074 BindingDB Entry DOI: 10.7270/Q20C4T36
Merck Research Laboratories					More data for this Ligand-Target Pair