Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 633.7 BDBM50106939

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

Found 7 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))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	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 5 (Homo sapiens (Human))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	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: 3099-102 (2001) BindingDB Entry DOI: 10.7270/Q2KK9B26
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 Inhibitory activity against C-C chemokine receptor type 1				Bioorg Med Chem Lett 11: 3099-102 (2001) BindingDB Entry DOI: 10.7270/Q2KK9B26
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 Inhibitory activity against C-X-C chemokine receptor type 4				Bioorg Med Chem Lett 11: 3099-102 (2001) BindingDB Entry DOI: 10.7270/Q2KK9B26
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 Inhibitory activity against C-C chemokine receptor type 2				Bioorg Med Chem Lett 11: 3099-102 (2001) BindingDB Entry DOI: 10.7270/Q2KK9B26
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 Inhibitory activity against C-C chemokine receptor type 4				Bioorg Med Chem Lett 11: 3099-102 (2001) BindingDB Entry DOI: 10.7270/Q2KK9B26
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50106939 (Allyl-(1-{4-[(R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo...) Show SMILES Oc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)n1CC(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccccc1)c1ccccc1 Show InChI InChI=1S/C38H43N5O4/c1-2-20-42(38(46)47-27-28-11-5-3-6-12-28)32-18-22-41(23-19-32)21-17-30(29-13-7-4-8-14-29)26-43-36(44)35(40-37(43)45)24-31-25-39-34-16-10-9-15-33(31)34/h2-16,25,30,32,39,44H,1,17-24,26-27H2,(H,40,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem 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 Inhibitory activity against C-C chemokine receptor type 3				Bioorg Med Chem Lett 11: 3099-102 (2001) BindingDB Entry DOI: 10.7270/Q2KK9B26
					More data for this Ligand-Target Pair