BDBM50270016 CHEMBL4070320

SMILES: C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12

InChI Key: InChIKey=NPGGQYKPWKEPMR-FENCIZKFSA-N

Data: 7 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 8 hits for monomerid = 50270016   

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
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (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))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	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 (Mus musculus)	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR4				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))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+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
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (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
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Emory University Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50270016 (CHEMBL4070320) Show SMILES C(NCC1CCOCC1)\C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C29H40N4O/c1-2-8-26-21-32-27(19-25(26)7-1)22-33(28-11-5-9-24-10-6-15-31-29(24)28)16-4-3-14-30-20-23-12-17-34-18-13-23/h1-4,6-8,10,15,23,27-28,30,32H,5,9,11-14,16-22H2/b4-3+/t27-,28+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.32E+3	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