BDBM50005628 (S) Verapamil::(S)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile::2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile::2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile(verapamil)::CHEMBL36148::VERAPAMIL::verapamil-S

SMILES CC(C)[C@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC

InChI Key InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N

Data  4 KI  5 IC50  1 Kd

PDB links: 4 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50005628   

TargetMultidrug resistance-associated protein 1(Human)
Institut De Biologie Et Chimie Des ProtéInes

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataKd:  113nMAssay Description:Binding activity to human MRP1 expressed in BHK21 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
1/11/2010
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataIC50: 2.09E+3nMAssay Description:Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity modelMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/27/2012
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataIC50: 5.33E+3nMAssay Description:TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataIC50: 2.44E+3nMAssay Description:TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataIC50: 1.48E+3nMAssay Description:Concentration required for 50% inhibition at binding site of human P-Glycoprotein (P-gp) in one-affinity modelMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/27/2012
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataIC50: 2.11E+3nMAssay Description:Concentration required for 50% inhibition (racemic) at binding site of human P-Glycoprotein (P-gp) in one-affinity modelMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/27/2012
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataKi:  300nMAssay Description:High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity modelMore data for this Ligand-Target Pair
In Depth
Date in BDB:
11/27/2012
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataKi:  1.39E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using human liver microsomesMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed
TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataKi:  2.50E+3nMAssay Description:Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/27/2012
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50005628(verapamil-S | 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-...)
Affinity DataKi:  2.97E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using a recombinant systemMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/22/2013
Entry Details Article
PubMed