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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM312929'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM312929
PNG
(N-{2-[(4aR,6S,8aR)-2-Amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C24H22F2N6O4S2/c1-13-7-15-10-38-23(31-19(33)14-5-3-2-4-6-14)32-24(15,12-35-13)21-30-17(11-37-21)29-20(34)16-8-28-18(9-27-16)36-22(25)26/h2-6,8-9,11,13,15,22H,7,10,12H2,1H3,(H,29,34)(H,31,32,33)/t13-,15-,24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a<3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9605007 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM312929
PNG
(N-{2-[(4aR,6S,8aR)-2-Amino-6-methyl-4,4a,5,6-tetra...)
Show SMILES C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OC(F)F)cn2)cs1
Show InChI InChI=1S/C24H22F2N6O4S2/c1-13-7-15-10-38-23(31-19(33)14-5-3-2-4-6-14)32-24(15,12-35-13)21-30-17(11-37-21)29-20(34)16-8-28-18(9-27-16)36-22(25)26/h2-6,8-9,11,13,15,22H,7,10,12H2,1H3,(H,29,34)(H,31,32,33)/t13-,15-,24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+7n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
CYP2D6 inhibition was obtained by measuring inhibition of 5 uM Dextromethorphan in pooled HLM (HL-MIX-102).


US Patent US9744173 (2017)

More data for this
Ligand-Target Pair