new BindingDB logo
myBDB logout

BDBM50075373 1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoquinolinyl)ethyl]phenyl}-4,5-dimethoxy-2-(3-quinolylcarboxamido)benzamide::CHEMBL348475::N-(2-((4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide::TARIQUIDAR

SMILES: COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC

InChI Key: InChIKey=LGGHDPFKSSRQNS-UHFFFAOYSA-N

Data: 34 IC50  4 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 38 hits for monomerid = 50075373   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 expressed in insect microsome using 7-benzyloxyquinoline substrate after 30 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 a...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 44n/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence ass...


Eur J Med Chem 76: 558-66 (2014)


Article DOI: 10.1016/j.ejmech.2014.02.051
BindingDB Entry DOI: 10.7270/Q23F4R5W
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 850n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay


Bioorg Med Chem Lett 20: 180-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining


Bioorg Med Chem 19: 2090-102 (2011)


Article DOI: 10.1016/j.bmc.2010.12.043
BindingDB Entry DOI: 10.7270/Q2PZ593F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in insect microsome after 30 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2B6 expressed in insect microsome after 30 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in insect microsome after 45 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 68n/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.72E+4n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in insect microsome after 15 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 expressed in insect microsome after 45 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin substrate after 30 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in insect microsome after 30 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.53E+4n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8 expressed in insect microsome after 30 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 220n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 520n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 680n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay


Bioorg Med Chem Lett 20: 180-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 940n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining


Bioorg Med Chem 19: 2090-102 (2011)


Article DOI: 10.1016/j.bmc.2010.12.043
BindingDB Entry DOI: 10.7270/Q2PZ593F
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 210n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry


Bioorg Med Chem 19: 2090-102 (2011)


Article DOI: 10.1016/j.bmc.2010.12.043
BindingDB Entry DOI: 10.7270/Q2PZ593F
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 223n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 526n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 10n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...


Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 44n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...


Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 526n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 223n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate assay


ACS Med Chem Lett 4: 393-6 (2013)


Article DOI: 10.1021/ml4000832
BindingDB Entry DOI: 10.7270/Q2T72JRQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 38n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Pgp by daunorubicin accumulation assay


Bioorg Med Chem 16: 2448-62 (2008)


Article DOI: 10.1016/j.bmc.2007.11.057
BindingDB Entry DOI: 10.7270/Q2QN67PT
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 64n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay


Bioorg Med Chem 16: 2448-62 (2008)


Article DOI: 10.1016/j.bmc.2007.11.057
BindingDB Entry DOI: 10.7270/Q2QN67PT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 916n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 223n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 126n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay


Bioorg Med Chem 16: 2448-62 (2008)


Article DOI: 10.1016/j.bmc.2007.11.057
BindingDB Entry DOI: 10.7270/Q2QN67PT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.45E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay


Bioorg Med Chem 16: 8224-36 (2008)


Article DOI: 10.1016/j.bmc.2008.07.034
BindingDB Entry DOI: 10.7270/Q2765GK5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 9.10n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 1000 nM...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.660n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 1000 ...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 a...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1000 ...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at ...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 expressed in insect microsome after 15 mins


Bioorg Med Chem 15: 3854-68 (2007)


Article DOI: 10.1016/j.bmc.2007.03.014
BindingDB Entry DOI: 10.7270/Q2X63MN5
More data for this
Ligand-Target Pair