Receptor
PDB id Resolution Class Description Source Keywords
2wf0 1.6 Å EC: 3.4.23.46 HUMAN BACE-1 IN COMPLEX WITH 4-ETHYL-N-((1S,2R)-2-HYDROXY-1- (PHENYLMETHYL)-3-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)P ROPYL)-8-(2-OXO-1-PYRROLIDINYL)-6-QUINOLINECARBOXAMIDE HOMO SAPIENS HYDROLASE MEMAPSIN-2 POLYMORPHISM GLYCOPROTEIN ASP-2 BACE-1 ZYMOGEN PROTEASE MEMBRANE TRANSMEMBRANE BETA-SECRETASE DISULFIDE BOND ASPARTYL PROTEASE ALTERNATIVE SPLICING BETA-SITE APP CLEAVING ENZYME
Ref.: SECOND GENERATION OF BACE-1 INHIBITORS. PART 1: THE NEED FOR IMPROVED PHARMACOKINETICS. BIOORG.MED.CHEM.LETT. V. 19 3664 2009
Ligand Information
Ligand Validity Binding Data Ligand Warnings Chemaxon Viewer Molecular Weight (Da) Formula SMILES
ZY0 Valid ic50 = 0.21 uM none 604.662
C34 H35 F3 N4 O3
CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O
90% Homology Family

The Class containing this family consists of a total of 1 families.

Leader:    2G94     CRYSTAL STRUCTURE OF BETA-SECRETASE BOUND TO A POTENT AND HIGHLY SELECTIVE INHIBITOR.
No: PDB id Binding Data Representative ligand
1 3IND ic50 = 1.53 uM 593
2 2HM1 ic50 = 13 nM LIQ
3 2B8L ic50 = 15 nM 5HA
4 1TQF ic50 = 1.4 uM 32P
5 3L5E ic50 = 27 nM BDW
6 2OHN - 4FP
7 2QMG Ki = 0.7 nM SC6
8 2WJO - QUD
9 2XFK ic50 = 3 nM AA9
10 4D89 ic50 = 0.002 uM BXD
11 4FM8 ic50 = 2.4 uM 0UQ
12 2IQG ic50 = 5 nM F2I
13 3HW1 ic50 = 0.87 mM EV2
14 4FRI ic50 = 2.85 uM DWA
15 2ZHR - GLU VAL ASN LOL ALQ ALA GLU PHE
16 2WF1 ic50 = 0.002 uM ZY1
17 2QP8 ic50 = 8 nM SC7
18 3NSH ic50 = 470 nM 957
19 4HA5 Ki = 56 nM 13W
20 2P83 ic50 = 11 nM MR0
21 4B1C ic50 = 0.079 uM 1B1
22 2OAH Kd = 2 uM QIN
23 2B8V ic50 = 98 nM 3BN
24 2WF4 ic50 = 13 nM ZY4
25 3IN4 ic50 = 0.04 uM BX2
26 3FKT ic50 = 2.8 uM SII
27 3L5D ic50 ~ 78000 nM BDV
28 2ZE1 ic50 = 0.6 uM 411
29 2OHS ic50 = 40 uM 9IP
30 3UDH ic50 = 1.1 mM 091
31 3K5G ic50 = 0.0025 uM BJC
32 3UDP ic50 = 6 uM 09D
33 4DH6 ic50 = 16.8 nM 0KN
34 3RSV ic50 = 0.0007 uM 3RS
35 3KMX Kd = 15 uM G00
36 4H3F Ki = 1 nM 10O
37 2QK5 ic50 = 8 nM CS5
38 3UFL ic50 = 0.15 uM 508
39 3LPK Ki = 0.8 nM Z76
40 3CKP Ki = 5.001 uM 012
41 3PI5 ic50 = 0.95 uM 3P5
42 1YM2 - ACE LEU MET 24O VAL LYT
43 3INH ic50 = 0.02 uM 569
44 2HIZ ic50 = 112 nM LIJ
45 2P4J Ki = 1.1 nM 23I
46 4DJX Ki = 59 nM 0KQ
47 4ACU ic50 = 4.07e-08 M QN7
48 4H1E Ki = 3 nM 10J
49 2IRZ ic50 = 12 nM I02
50 2VNN ic50 = 2 nM CM7
51 4H3I Ki = 3 nM 10V
52 2QZK ic50 = 27 nM I21
53 2WEZ ic50 = 0.023 uM ZYE
54 2OHU ic50 = 4.2 uM IP7
55 3UDY ic50 = 2 uM 09G
56 3I25 Ki = 3.1 nM MV7
57 2VIZ ic50 = 605 nM VG4
58 3LPJ ic50 = 120 nM Z75
59 4EXG ic50 = 8.5 nM 916
60 2XFJ ic50 = 13 nM VG5
61 4GID Ki = 0.017 nM 0GH
62 2F3E ic50 = 156 nM AXQ
63 2VJ9 ic50 = 180 nM VG7
64 2VA7 ic50 = 640 nM C27
65 3BRA Kd = 2000 uM AEF
66 3KN0 Kd = 100 uM 3TO
67 4DPF ic50 = 400 nM 0LG
68 4DJY Ki = 5.4 nM 0KR
69 2OHR ic50 = 100 uM 8IP
70 4D88 ic50 = 0.049 uM BXQ
71 3MSL ic50 = 7 uM EV5
72 2OHQ ic50 = 25 uM 7IP
73 2WF2 ic50 = 0.026 uM ZY2
74 2VKM Ki = 1.8 nM BSD
75 4EWO ic50 = 44 nM 996
76 4B05 Ki = 26 nM 32D
77 4DI2 ic50 = 5.5 nM 0K9
78 3OHF ic50 = 94 nM 3HF
79 3L3A ic50 = 0.42 uM 625
80 2ZDZ ic50 = 0.7 uM 310
81 3LNK ic50 = 1150 nM 74A
82 3IXJ ic50 = 0.32 nM 586
83 3L38 ic50 = 0.1 uM 879
84 2VIY ic50 = 1.8 uM VG3
85 3L5C ic50 = 7000 nM BDQ
86 3IXK ic50 = 6.6 nM 929
87 2FDP Ki = 0.026 uM FRP
88 3BUH Kd = 220 uM AED
89 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA
90 4FRK ic50 = 0.008 uM DWD
91 2G94 Ki = 0.3 nM ZPQ
92 4AZY ic50 = 125 nM 7F3
93 3VV8 ic50 = 17.1 uM B02
94 3EXO ic50 = 24 uM 5MS
95 3S7L ic50 = 0.08 uM 591
96 2VJ6 ic50 = 13 nM VG5
97 3DUY ic50 = 1.4 uM AFJ
98 3L58 ic50 = 8 nM CS5
99 3RU1 Kd = 14.2 uM 3RU
100 3K5F ic50 = 3.7 uM AYH
101 3RSX Kd = 38.8 uM RSV
102 2VA6 ic50 = 590 nM H24
103 4B00 ic50 = 2.44 nM I6X
104 3VV6 ic50 = 157 uM B00
105 3LPI ic50 = 5 nM Z74
106 4DJU Ki = 3.6 uM 0KK
107 2OHT ic50 = 9.1 uM IP6
108 2OHK - 1SQ
109 3UDN ic50 = 7 uM 09B
110 2QMF ic50 = 3 nM CS9
111 3CIC ic50 = 3 nM 316
112 3IGB ic50 = 38 uM 454
113 1M4H Ki = 0.3 nM GLU LEU ASP LOL ALQ VAL GLU PHE
114 2F3F ic50 = 190 nM AXF
115 3INF ic50 = 0.04 uM X45
116 3MSK ic50 = 26 uM EV4
117 3IVI ic50 = 12 nM 2LI
118 2PH6 ic50 = 27 nM 712
119 4H3G Ki = 6 nM 10Q
120 2QU3 ic50 = 0.59 uM 462
121 4B1E - 6T6
122 3L5F ic50 = 605 nM BDX
123 2OHP ic50 = 94 uM 6IP
124 3UDJ ic50 = 242 uM 092
125 2XFI ic50 = 15 nM XFI
126 2OF0 - CMZ
127 3UDR ic50 = 11 uM 09F
128 3TPP ic50 = 15 nM 5HA
129 2IS0 ic50 = 200 nM I03
130 3K5C ic50 = 17 nM 0BI
131 3LHG ic50 = 0.02 uM Z81
132 3L5B Kd = 123 uM BDO
133 3S7M ic50 = 0.06 uM 532
134 3VEU ic50 = 55 nM 0GO
135 4DJV Ki = 0.19 uM 0KM
136 2VJ7 ic50 = 40 nM VG6
137 3INE ic50 = 0.17 uM X17
138 2Q15 Ki = 11 nM 3MR
139 4D8C ic50 = 0.002 uM BXD
140 2VIE ic50 = 33 nM VG0
141 2NTR - L00
142 3VV7 ic50 = 4.6 uM 0B1
143 3DV5 ic50 = 0.027 uM BAV
144 3L59 Kd = 200 uM BDJ
145 2VIJ - C44
146 4FM7 ic50 = 0.1 uM 0UP
147 3UDM ic50 = 33 uM 09A
148 1FKN Ki = 1.6 nM GLU VAL ASN LOL ALQ ALA GLU PHE
149 4D83 ic50 = 0.055 uM 0GT
150 4DPI ic50 = 78 nM 0N1
151 4B1D ic50 = 0.012 uM 6TG
152 4ACX ic50 = 7.76e-08 M S8Z
153 3VG1 ic50 = 0.055 uM 0GT
154 2P8H ic50 = 71 nM MY9
155 3BUG Kd = 660 uM AEH
156 2QMD ic50 = 5 nM CS7
157 2WF0 ic50 = 0.21 uM ZY0
158 3IN3 ic50 = 0.06 uM 472
159 3HVG ic50 ~ 2 mM EV0
160 3CIB ic50 = 14 nM 314
161 3OHH ic50 = 18 nM 3HH
162 2WF3 ic50 = 0.019 uM ZY3
163 3VF3 ic50 = 1.37 uM 0GS
164 4FRJ ic50 = 0.28 uM DWB
165 2VNM ic50 = 3 nM CM8
166 2Q11 Ki = 900 nM XX4
167 3CID ic50 = 5 nM 318
168 3QBH ic50 = 0.15 uM QBH
169 3KMY Kd = 32 uM D8Y
170 4DJW Ki = 0.53 uM 0KP
171 3IVH ic50 = 47 nM 1LI
172 3MSJ ic50 = 770 uM EV3
173 3DV1 ic50 = 0.59 uM AR9
174 3BUF Kd = 800 uM AEG
175 4H3J Ki = 90 nM 10W
176 2QZL ic50 = 8 nM IXS
177 3OOZ ic50 = 0.014 uM ZOO
178 2PH8 ic50 = 1800 nM 35A
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