BindingDB PrimarySearch

BDBM50336345 4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl)phenoxy)benzoic acid hydrochloride::APLAVIROC::CHEMBL1668019

SMILES: CCCCN1C(=O)[C@H](NC(=O)C11CCN(Cc2ccc(Oc3ccc(cc3)C(O)=O)cc2)CC1)[C@H](O)C1CCCCC1

InChI Key: InChIKey=GWNOTCOIYUNTQP-FQLXRVMXSA-N

Data: 14 IC50 1 Kd

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50336345
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
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.62	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR lucifera...				Bioorg Med Chem Lett 21: 1141-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.109 BindingDB Entry DOI: 10.7270/Q24T6JP0
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Mus musculus)	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Nirma University Curated by ChEMBL					Assay Description Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr				Eur J Med Chem 147: 115-129 (2018) Article DOI: 10.1016/j.ejmech.2018.01.085 BindingDB Entry DOI: 10.7270/Q25X2CHH
Nirma University Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 1141-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.109 BindingDB Entry DOI: 10.7270/Q24T6JP0
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 21: 1141-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.109 BindingDB Entry DOI: 10.7270/Q24T6JP0
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assay				Bioorg Med Chem Lett 21: 1141-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.109 BindingDB Entry DOI: 10.7270/Q24T6JP0
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Displacement of MIP-1alpha from human CCR5 expressed in CHO cells				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced chemotaxis				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity at CXCR4 assessed as inhibition of SDF1-induced calcium mobilization				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity at human CCR5 assessed as inhibition of RANTES-induced calcium mobilization				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Oryctolagus cuniculus)	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity at rabbit CCR5 assessed as inhibition of RANTES-induced calcium mobilization				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressin...				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Rattus norvegicus)	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Antagonist activity at rat CCR5 assessed as inhibition of RANTES-induced calcium mobilization				Bioorg Med Chem 19: 4028-42 (2011) Article DOI: 10.1016/j.bmc.2011.05.022 BindingDB Entry DOI: 10.7270/Q2H70G5Q
Ono Pharmaceutical Co. Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a
National Heart and Lung Institute Curated by ChEMBL					Assay Description Binding affinity to CCR5				J Med Chem 55: 9363-92 (2012) Article DOI: 10.1021/jm300682j BindingDB Entry DOI: 10.7270/Q2862HKR
National Heart and Lung Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50336345 (4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methy...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 21: 1141-5 (2011) Article DOI: 10.1016/j.bmcl.2010.12.109 BindingDB Entry DOI: 10.7270/Q24T6JP0
Ono Pharmaceutical Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair