Table 5.

Predictions with the original CYP2B6 pharmacophore [5].

Molecule	Observed Km (µM)	Rigid Fit predicted Km (µM)	Log residual	Shape Mapping
Nevirapine	834	129.3	−0.81	y
(R)- methadone	41	5.3	−0.89
(S)- methadone	21	32.7	0.19
N-methyl,N-propargyl-2-phenylethylamine	290	7762.5	1.43
(+)-fenchone	180	295.9	0.22
Endosulfan Alpha	16.2	30	0.27
Prasugrel	2.3	31.2	1.13
NNK	33	30.7	−0.03	y
(S)-Nicotine	820	150.8	−0.73	y
Sertraline	30.7	50.2	0.21	y
Meperidine	356	6.4	−1.7	y
Ethylbenzene	219	9045.5	1.61
Verbenone	91	290.84	0.50
Efavirenz	12.4	80.4	0.81
Carbamazepine	420	102.4	−0.61	y
Carbaryl	11	45.1	0.61	y
(S)-Ketamine	44.4	35.8	−0.09	y
(R)-Ketamine	74.1	34.2	−0.33	y
LAAM	17.7	1.7	−1.02
Nor-LAAM	26	56.9	0.34
S-mephobarbital	264	167.5	−0.20
Selegiline	25	28.3	0.05	y
(S)-ifosfamide	900	1.2	−2.87	y
(R)-ifosfamide	500	0.4	−3.10	y
Cyclophosphamide	1400	36.2	−1.59	y
(R)-fluoxetine	125	81.3	−0.19	y
(S)-fluoxetine	546	83.4	−0.82	y
Propofol	10	561.9	1.75	y

y = Yes