BDBM50270038 CHEMBL4062223

SMILES: FC1(F)CCC(CC1)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12

InChI Key: InChIKey=KVZDMWMWTDNKDM-SXOMAYOGSA-N

Data: 3 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50270038   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50270038 (CHEMBL4062223) Show SMILES FC1(F)CCC(CC1)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40F2N4/c30-29(31)14-12-25(13-15-29)32-16-3-4-18-35(27-11-5-9-22-10-6-17-33-28(22)27)21-26-19-23-7-1-2-8-24(23)20-34-26/h1-2,6-8,10,17,25-27,32,34H,3-5,9,11-16,18-21H2/t26-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	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))	BDBM50270038 (CHEMBL4062223) Show SMILES FC1(F)CCC(CC1)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40F2N4/c30-29(31)14-12-25(13-15-29)32-16-3-4-18-35(27-11-5-9-22-10-6-17-33-28(22)27)21-26-19-23-7-1-2-8-24(23)20-34-26/h1-2,6-8,10,17,25-27,32,34H,3-5,9,11-16,18-21H2/t26-,27+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	189	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))	BDBM50270038 (CHEMBL4062223) Show SMILES FC1(F)CCC(CC1)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40F2N4/c30-29(31)14-12-25(13-15-29)32-16-3-4-18-35(27-11-5-9-22-10-6-17-33-28(22)27)21-26-19-23-7-1-2-8-24(23)20-34-26/h1-2,6-8,10,17,25-27,32,34H,3-5,9,11-16,18-21H2/t26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+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))	BDBM50270038 (CHEMBL4062223) Show SMILES FC1(F)CCC(CC1)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40F2N4/c30-29(31)14-12-25(13-15-29)32-16-3-4-18-35(27-11-5-9-22-10-6-17-33-28(22)27)21-26-19-23-7-1-2-8-24(23)20-34-26/h1-2,6-8,10,17,25-27,32,34H,3-5,9,11-16,18-21H2/t26-,27+/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