BindingDB PrimarySearch

BDBM50089354 CHEMBL3577945

SMILES: CCC[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O)N(C)C(C)C

InChI Key: InChIKey=NUJWKQSEJDYCDB-GNRVTEMESA-N

Data: 3 KI 8 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50089354
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
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	341	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of muscarinic acetylcholine receptor M1 (unknown origin)				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	865	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of muscarinic acetylcholine receptor M4 (unknown origin)				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	4.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of muscarinic acetylcholine receptor M2 (unknown origin)				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak tail current at holding potential of 80 mV to +20 mV by whole cell pa...				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
CCR5/mu opioid receptor complex (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells assessed as blockade of MIP1beta-binding to receptor				ACS Med Chem Lett 10: 300-305 (2019) Article DOI: 10.1021/acsmedchemlett.8b00439
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity against CCR2 in whole blood (unknown origin) assessed as reduction in CD11b upregulation				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins				ACS Med Chem Lett 10: 300-305 (2019) Article DOI: 10.1021/acsmedchemlett.8b00439
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity against CCR5 in whole blood (unknown origin) assessed as reduction in CD11b upregulation				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50089354 (CHEMBL3577945) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	25
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature				ACS Med Chem Lett 6: 439-44 (2015) Article DOI: 10.1021/ml500505q BindingDB Entry DOI: 10.7270/Q2668FWM
Bristol-Myers Squibb Company Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)