Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 550.7 BDBM50106945

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50106945 (Allyl-{1-[4-(2-ethyl-benzoimidazol-1-yl)-3-phenyl-...) Show SMILES CCc1nc2ccccc2n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C35H42N4O2/c1-3-22-38(35(40)41-27-28-13-7-5-8-14-28)31-20-24-37(25-21-31)23-19-30(29-15-9-6-10-16-29)26-39-33-18-12-11-17-32(33)36-34(39)4-2/h3,5-18,30-31H,1,4,19-27H2,2H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	246	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radiolig...				Bioorg Med Chem Lett 11: 3103-6 (2001) BindingDB Entry DOI: 10.7270/Q2FT8K91
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50106945 (Allyl-{1-[4-(2-ethyl-benzoimidazol-1-yl)-3-phenyl-...) Show SMILES CCc1nc2ccccc2n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C35H42N4O2/c1-3-22-38(35(40)41-27-28-13-7-5-8-14-28)31-20-24-37(25-21-31)23-19-30(29-15-9-6-10-16-29)26-39-33-18-12-11-17-32(33)36-34(39)4-2/h3,5-18,30-31H,1,4,19-27H2,2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 4				Bioorg Med Chem Lett 11: 3103-6 (2001) BindingDB Entry DOI: 10.7270/Q2FT8K91
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50106945 (Allyl-{1-[4-(2-ethyl-benzoimidazol-1-yl)-3-phenyl-...) Show SMILES CCc1nc2ccccc2n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C35H42N4O2/c1-3-22-38(35(40)41-27-28-13-7-5-8-14-28)31-20-24-37(25-21-31)23-19-30(29-15-9-6-10-16-29)26-39-33-18-12-11-17-32(33)36-34(39)4-2/h3,5-18,30-31H,1,4,19-27H2,2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3				Bioorg Med Chem Lett 11: 3103-6 (2001) BindingDB Entry DOI: 10.7270/Q2FT8K91
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50106945 (Allyl-{1-[4-(2-ethyl-benzoimidazol-1-yl)-3-phenyl-...) Show SMILES CCc1nc2ccccc2n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C35H42N4O2/c1-3-22-38(35(40)41-27-28-13-7-5-8-14-28)31-20-24-37(25-21-31)23-19-30(29-15-9-6-10-16-29)26-39-33-18-12-11-17-32(33)36-34(39)4-2/h3,5-18,30-31H,1,4,19-27H2,2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for inhibitory activity against C-C chemokine receptor type 1				Bioorg Med Chem Lett 11: 3103-6 (2001) BindingDB Entry DOI: 10.7270/Q2FT8K91
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50106945 (Allyl-{1-[4-(2-ethyl-benzoimidazol-1-yl)-3-phenyl-...) Show SMILES CCc1nc2ccccc2n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C35H42N4O2/c1-3-22-38(35(40)41-27-28-13-7-5-8-14-28)31-20-24-37(25-21-31)23-19-30(29-15-9-6-10-16-29)26-39-33-18-12-11-17-32(33)36-34(39)4-2/h3,5-18,30-31H,1,4,19-27H2,2H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 2				Bioorg Med Chem Lett 11: 3103-6 (2001) BindingDB Entry DOI: 10.7270/Q2FT8K91
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50106945 (Allyl-{1-[4-(2-ethyl-benzoimidazol-1-yl)-3-phenyl-...) Show SMILES CCc1nc2ccccc2n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C35H42N4O2/c1-3-22-38(35(40)41-27-28-13-7-5-8-14-28)31-20-24-37(25-21-31)23-19-30(29-15-9-6-10-16-29)26-39-33-18-12-11-17-32(33)36-34(39)4-2/h3,5-18,30-31H,1,4,19-27H2,2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was evaluated for its inhibitory activity against C-X-C chemokine receptor type 4				Bioorg Med Chem Lett 11: 3103-6 (2001) BindingDB Entry DOI: 10.7270/Q2FT8K91
					More data for this Ligand-Target Pair