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 COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC

InChI Key InChIKey=SGTNSNPWRIOYBX-MHZLTWQESA-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
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50005628   

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

TargetCytochrome P450 3A4(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

TargetCytochrome P450 3A4(Human)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
Affinity DataIC50:  2.44E+3nMAssay Description:TP_TRANSPORTER: drug resistance (paclitaxel) in HCT15/CL02 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
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 DepthDetails ArticlePubMed

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

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
Affinity DataKd:  113nMAssay Description:Binding activity to human MRP1 expressed in BHK21 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

TargetATP-dependent translocase ABCB1(Human)
Bulgarian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
Affinity DataIC50:  5.33E+3nMAssay Description:TP_TRANSPORTER: drug resistance (paclitaxel) in MES-SA/DX5 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed