Showing entry for (S)-Verapamil


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0030815
Compound Name(S)-Verapamil
Structure
FormulaC27H38N2O4
InchiKeySGTNSNPWRIOYBX-MHZLTWQESA-N
SMILESCOc1ccc(cc1OC)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InchiInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
IUPAC(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Molecular Weight454.28
Pubchem Id92305
Chembl IdCHEMBL36148
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB 4YH
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Q9KAX3 BXGT020891 BH2163 protein unreviewed BH2163 - - - - -
Q5F9J8 BXGT015366 Multidrug transporter unreviewed NGO_0395 - - - - -
P07293 BXGT006593 Voltage-dependent L-type calcium channel subunit alpha-1S reviewed CACNA1S - - - - -
Binding DB 50005628
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT009728 Multidrug resistance-associated protein 1 reviewed Transporter ABCC1 - - 113 -
reviewed BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 2970 - - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 - 2090 - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 - 1480 - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 300 - - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 - 2110 - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 2500 - - -
reviewed BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 1390 - - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 - 5330 - -
reviewed BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 - 2440 - -
CHEMBL CHEMBL36148
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 - - -
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Ki '=' 1390 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Kinact '=' 0 min-1
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Ki '=' 2970 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 - - -
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 15848 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 3162 nM
P15917 BXGT008169 Lethal factor reviewed - lef Potency '=' 1258 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 12589 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 28183 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 2818 nM
P33527 BXGT009728 Multidrug resistance-associated protein 1 reviewed Transporter ABCC1 Kd '=' 113 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 - - -
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 IC50 '=' 5330 nM
P33527 BXGT009728 Multidrug resistance-associated protein 1 reviewed Transporter ABCC1 Activity - - -
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 12589 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 - - -
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 7943 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 IC50 '=' 2090 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 2511 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 12589 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 12 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 39810 nM
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 15848 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 15848 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 3162 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 25118 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 26608 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 19952 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 2511 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 33498 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Kinact '=' 0 min-1
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 15848 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 IC50 '=' 2440 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00139 Pepper (Spice) Piper nigrum Herbs and Spices
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease