Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 546.7 BDBM50270027

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50270027 (CHEMBL4105591) Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CN(Cc1ccncc1)Cc1ccncc1 |r| Show InChI InChI=1S/C35H42N6/c1-2-8-32-24-39-33(23-31(32)7-1)27-41(34-11-5-9-30-10-6-16-38-35(30)34)22-4-3-21-40(25-28-12-17-36-18-13-28)26-29-14-19-37-20-15-29/h1-2,6-8,10,12-20,33-34,39H,3-5,9,11,21-27H2/t33-,34+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	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))	BDBM50270027 (CHEMBL4105591) Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CN(Cc1ccncc1)Cc1ccncc1 |r| Show InChI InChI=1S/C35H42N6/c1-2-8-32-24-39-33(23-31(32)7-1)27-41(34-11-5-9-30-10-6-16-38-35(30)34)22-4-3-21-40(25-28-12-17-36-18-13-28)26-29-14-19-37-20-15-29/h1-2,6-8,10,12-20,33-34,39H,3-5,9,11,21-27H2/t33-,34+/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	622	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))	BDBM50270027 (CHEMBL4105591) Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CN(Cc1ccncc1)Cc1ccncc1 |r| Show InChI InChI=1S/C35H42N6/c1-2-8-32-24-39-33(23-31(32)7-1)27-41(34-11-5-9-30-10-6-16-38-35(30)34)22-4-3-21-40(25-28-12-17-36-18-13-28)26-29-14-19-37-20-15-29/h1-2,6-8,10,12-20,33-34,39H,3-5,9,11,21-27H2/t33-,34+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	832	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
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50270027 (CHEMBL4105591) Show SMILES C(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12)CN(Cc1ccncc1)Cc1ccncc1 |r| Show InChI InChI=1S/C35H42N6/c1-2-8-32-24-39-33(23-31(32)7-1)27-41(34-11-5-9-30-10-6-16-38-35(30)34)22-4-3-21-40(25-28-12-17-36-18-13-28)26-29-14-19-37-20-15-29/h1-2,6-8,10,12-20,33-34,39H,3-5,9,11,21-27H2/t33-,34+/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 Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay				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