Showing entry for Ibogaine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0042574
Compound NameIbogaine
Structure
FormulaC20H26N2O
InchiKeyHSIBGVUMFOSJPD-NXWOVTFFSA-N
SMILESCC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC
InchiInChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1
IUPAC
Molecular Weight310.2
Pubchem Id442108
Chembl IdCHEMBL222287
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 n.a
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
Binding DB 50206577
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 BXGT019955 Sigma non-opioid intracellular receptor 1 reviewed SIGMAR1 8554 - - -
reviewed BXGT015986 Sigma non-opioid intracellular receptor 1 reviewed SIGMAR1 250 - - -
reviewed BXGT009565 Sodium-dependent serotonin transporter reviewed Slc6a4 - 6300 - -
reviewed BXGT009565 Sodium-dependent serotonin transporter reviewed Slc6a4 - 2500 - -
reviewed BXGT011367 D(2) dopamine receptor reviewed Drd2 - >10000 - -
reviewed BXGT008936 Sodium-dependent dopamine transporter reviewed Slc6a3 - 4110 - -
reviewed BXGT008440 D(1A) dopamine receptor reviewed Drd1 - >10000 - -
reviewed BXGT009731 Mu-type opioid receptor reviewed Oprm1 - 3760 - -
reviewed BXGT009565 Sodium-dependent serotonin transporter reviewed Slc6a4 - 590 - -
reviewed BXGT008448 D(3) dopamine receptor reviewed Drd3 - >10000 - -
reviewed BXGT009780 Kappa-type opioid receptor reviewed Oprk1 - 25000 - -
CHEMBL CHEMBL222287
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
P18901 BXGT008440 D(1A) dopamine receptor reviewed - Drd1 IC50 '>' 10000 nM
P31652 BXGT009565 Sodium-dependent serotonin transporter reviewed - Slc6a4 IC50 '=' 590 nM
P31652 BXGT009565 Sodium-dependent serotonin transporter reviewed - Slc6a4 Vmax '=' 14 pmol/min/mg
P31652 BXGT009565 Sodium-dependent serotonin transporter reviewed - Slc6a4 Activity - - -
P31645 BXGT009558 Sodium-dependent serotonin transporter reviewed Transporter SLC6A4 Kinact '=' 2 nM
P31652 BXGT009565 Sodium-dependent serotonin transporter reviewed - Slc6a4 IC50 '=' 2500 nM
Q60492 BXGT015986 Sigma non-opioid intracellular receptor 1 reviewed - SIGMAR1 Ki '=' 250 nM
P19020 BXGT008448 D(3) dopamine receptor reviewed - Drd3 IC50 '>' 10000 nM
P34975 BXGT009780 Kappa-type opioid receptor reviewed - Oprk1 IC50 '=' 25000 nM
P31652 BXGT009565 Sodium-dependent serotonin transporter reviewed - Slc6a4 IC50 '=' 6300 nM
P33535 BXGT009731 Mu-type opioid receptor reviewed - Oprm1 IC50 '=' 3760 nM
Q9R0C9 BXGT021402 Sigma non-opioid intracellular receptor 1 reviewed - Sigmar1 Activity - - -
Q99720 BXGT019955 Sigma non-opioid intracellular receptor 1 reviewed - SIGMAR1 Ki '=' 8554 nM
P23977 BXGT008936 Sodium-dependent dopamine transporter reviewed - Slc6a3 IC50 '=' 4110 nM
P31652 BXGT009565 Sodium-dependent serotonin transporter reviewed - Slc6a4 Km '=' 170 nM
Q9R1M7 BXGT021417 Glutamate receptor ionotropic, NMDA 3A reviewed - Grin3a IC50 '=' 5200 nM
Q8VHN2 BXGT018931 Glutamate receptor ionotropic, NMDA 3B reviewed - Grin3b IC50 '=' 5200 nM
Q62645 BXGT016035 Glutamate receptor ionotropic, NMDA 2D reviewed - Grin2d IC50 '=' 5200 nM
Q00961 BXGT012556 Glutamate receptor ionotropic, NMDA 2C reviewed - Grin2c IC50 '=' 5200 nM
Q00960 BXGT012555 Glutamate receptor ionotropic, NMDA 2B reviewed - Grin2b IC50 '=' 5200 nM
Q00959 BXGT012554 Glutamate receptor ionotropic, NMDA 2A reviewed - Grin2a IC50 '=' 5200 nM
P35439 BXGT009831 Glutamate receptor ionotropic, NMDA 1 reviewed - Grin1 IC50 '=' 5200 nM
P61169 BXGT011367 D(2) dopamine receptor reviewed - Drd2 IC50 '>' 10000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05023 tabernaemontana calcarea tabernaemontana calcarea Others
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