Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 496.6 BDBM50270034

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

Found 4 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-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50270034 (CHEMBL4101106) Show SMILES FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r| Show InChI InChI=1S/C30H42F2N4/c31-30(32)14-12-23(13-15-30)20-33-16-3-4-18-36(28-11-5-9-24-10-6-17-34-29(24)28)22-27-19-25-7-1-2-8-26(25)21-35-27/h1-2,6-8,10,17,23,27-28,33,35H,3-5,9,11-16,18-22H2/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	168	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...				J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50270034 (CHEMBL4101106) Show SMILES FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r| Show InChI InChI=1S/C30H42F2N4/c31-30(32)14-12-23(13-15-30)20-33-16-3-4-18-36(28-11-5-9-24-10-6-17-34-29(24)28)22-27-19-25-7-1-2-8-26(25)21-35-27/h1-2,6-8,10,17,23,27-28,33,35H,3-5,9,11-16,18-22H2/t27-,28+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	538	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addi...				J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50270034 (CHEMBL4101106) Show SMILES FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r| Show InChI InChI=1S/C30H42F2N4/c31-30(32)14-12-23(13-15-30)20-33-16-3-4-18-36(28-11-5-9-24-10-6-17-34-29(24)28)22-27-19-25-7-1-2-8-26(25)21-35-27/h1-2,6-8,10,17,23,27-28,33,35H,3-5,9,11-16,18-22H2/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.92E+4	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50270034 (CHEMBL4101106) Show SMILES FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r| Show InChI InChI=1S/C30H42F2N4/c31-30(32)14-12-23(13-15-30)20-33-16-3-4-18-36(28-11-5-9-24-10-6-17-34-29(24)28)22-27-19-25-7-1-2-8-26(25)21-35-27/h1-2,6-8,10,17,23,27-28,33,35H,3-5,9,11-16,18-22H2/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...				J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH
					More data for this Ligand-Target Pair