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Receptor
PDB id Resolution Class Description Source Keywords
3ZKI 2.4 Å EC: 3.4.23.45 BACE2 MUTANT STRUCTURE WITH LIGAND HOMO SAPIENS HYDROLASE
Ref.: MAPPING THE CONFORMATIONAL SPACE ACCESSIBLE TO BACE SURFACE MUTANTS AND CO-CRYSTALS WITH FAB-FRAGMENTS, FYNOMERS, AND XAPERONES ACTA CRYSTALLOGR.,SECT.D V. 69 1124 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WZV A:1398;
B:1398;
Valid;
Valid;
none;
none;
submit data
435.4 C20 H20 F3 N5 O3 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZKI 2.4 Å EC: 3.4.23.45 BACE2 MUTANT STRUCTURE WITH LIGAND HOMO SAPIENS HYDROLASE
Ref.: MAPPING THE CONFORMATIONAL SPACE ACCESSIBLE TO BACE SURFACE MUTANTS AND CO-CRYSTALS WITH FAB-FRAGMENTS, FYNOMERS, AND XAPERONES ACTA CRYSTALLOGR.,SECT.D V. 69 1124 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
70% Homology Family (293)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
2 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
3 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
4 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
5 6BFW ic50 = 0.22 uM DK7 C22 H32 F2 N2 O4 CC(=O)N[C@....
6 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
7 5YGX ic50 = 8.74 nM 0B5 C19 H18 F5 N5 O3 C[C@]1([C@....
8 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
9 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
10 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
11 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
12 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
13 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
14 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
15 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
16 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
17 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
18 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
19 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
20 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
21 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
22 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
23 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
24 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
25 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
26 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
27 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
28 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
29 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
30 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
31 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
32 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
33 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
34 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
35 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
36 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
37 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
38 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
39 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
40 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
41 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
42 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
43 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
44 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
45 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
46 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
47 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
48 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
49 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
50 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
51 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
52 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
53 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
54 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
55 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
56 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
57 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
58 6BFE ic50 = 1.4 uM DJV C22 H32 F2 N2 O3 CC(=O)N[C@....
59 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
60 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
61 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
62 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
63 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
64 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
65 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
66 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
67 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
68 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
69 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
70 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
71 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
72 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
73 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
74 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
75 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
76 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
77 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
78 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
79 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
80 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
81 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
82 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
83 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
84 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
85 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
86 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
87 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
88 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
89 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
90 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
91 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
92 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
93 6EQM ic50 = 30 nM BUH C19 H15 Cl F7 N5 O2 C[C@]1(CO[....
94 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
95 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
96 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
97 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
98 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
99 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
100 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
101 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
102 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
103 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
104 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
105 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
106 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
107 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
108 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
109 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
110 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
111 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
112 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
113 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
114 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
115 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
116 6BFX ic50 = 0.079 uM DKJ C21 H32 F2 N2 O4 C[C@H]1[C@....
117 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
118 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
119 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
120 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
121 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
122 6DMI - 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
123 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
124 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
125 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
126 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
127 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
128 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
129 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
130 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
131 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
132 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
133 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
134 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
135 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
136 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
137 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
138 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
139 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
140 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
141 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
142 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
143 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
144 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
145 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
146 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
147 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
148 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
149 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
150 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
151 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
152 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
153 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
154 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
155 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
156 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
157 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
158 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
159 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
160 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
161 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
162 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
163 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
164 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
165 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
166 6BFD ic50 = 0.005 uM DJS C24 H34 N4 O4 S CC[C@H](C)....
167 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
168 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
169 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
170 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
171 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
172 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
173 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
174 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
175 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
176 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
177 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
178 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
179 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
180 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
181 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
182 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
183 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
184 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
185 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
186 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
187 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
188 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
189 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
190 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
191 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
192 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
193 6C2I ic50 = 0.081 uM EJ7 C18 H18 F N5 O3 C[C@]1([C@....
194 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
195 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
196 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
197 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
198 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
199 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
200 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
201 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
202 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
203 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
204 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
205 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
206 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
207 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
208 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
209 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
210 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
211 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
212 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
213 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
214 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
215 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
216 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
217 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
218 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
219 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
220 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
221 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
222 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
223 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
224 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
225 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
226 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
227 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
228 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
229 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
230 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
231 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
232 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
233 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
234 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
235 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
236 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
237 6FGY ic50 = 70 nM D9W C17 H17 Br N4 O2 C[C@]1(COC....
238 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
239 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
240 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
241 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
242 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
243 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
244 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
245 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
246 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
247 5YGY ic50 = 59 nM 0B6 C19 H15 F2 N5 O2 C[C@]1(C=C....
248 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
249 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
250 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
251 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
252 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
253 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
254 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
255 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
256 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
257 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
258 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
259 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
260 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
261 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
262 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
263 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
264 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
265 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
266 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
267 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
268 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
269 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
270 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
271 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
272 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
273 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
274 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
275 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
276 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
277 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
278 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
279 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
280 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
281 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
282 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
283 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
284 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
285 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
286 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
287 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
288 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
289 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
290 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
291 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
292 6EJ3 Ki = 1179 nM B7T C23 H27 N3 O2 Cc1cc(cnc1....
293 6EJ2 Ki = 16 nM B7E C22 H26 N4 O2 C[C@H]1C[C....
50% Homology Family (293)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HM1 ic50 = 13 nM LIQ C33 H42 F2 N4 O5 S CCCCCS(=O)....
2 2B8L ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
3 4LXK ic50 = 0.004 uM 1YT C27 H36 F4 N2 O4 S CC(C)(C)c1....
4 4JPE ic50 = 40 nM 1M7 C19 H21 N5 O CC1(Cc2ccc....
5 6BFW ic50 = 0.22 uM DK7 C22 H32 F2 N2 O4 CC(=O)N[C@....
6 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
7 5YGX ic50 = 8.74 nM 0B5 C19 H18 F5 N5 O3 C[C@]1([C@....
8 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
9 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
10 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
11 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
12 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
13 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
14 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
15 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
16 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
17 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
18 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
19 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
20 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
21 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
22 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
23 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
24 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
25 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
26 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
27 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
28 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
29 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
30 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
31 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
32 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
33 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
34 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
35 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
36 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
37 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
38 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
39 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
40 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
41 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
42 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
43 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
44 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
45 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
46 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
47 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
48 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
49 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
50 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
51 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
52 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
53 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
54 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
55 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
56 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
57 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
58 6BFE ic50 = 1.4 uM DJV C22 H32 F2 N2 O3 CC(=O)N[C@....
59 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
60 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
61 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
62 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
63 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
64 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
65 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
66 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
67 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
68 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
69 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
70 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
71 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
72 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
73 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
74 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
75 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
76 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
77 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
78 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
79 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
80 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
81 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
82 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
83 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
84 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
85 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
86 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
87 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
88 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
89 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
90 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
91 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
92 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
93 6EQM ic50 = 30 nM BUH C19 H15 Cl F7 N5 O2 C[C@]1(CO[....
94 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
95 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
96 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
97 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
98 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
99 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
100 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
101 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
102 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
103 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
104 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
105 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
106 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
107 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
108 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
109 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
110 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
111 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
112 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
113 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
114 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
115 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
116 6BFX ic50 = 0.079 uM DKJ C21 H32 F2 N2 O4 C[C@H]1[C@....
117 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
118 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
119 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
120 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
121 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
122 6DMI - 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
123 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
124 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
125 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
126 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
127 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
128 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
129 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
130 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
131 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
132 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
133 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
134 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
135 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
136 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
137 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
138 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
139 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
140 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
141 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
142 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
143 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
144 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
145 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
146 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
147 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
148 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
149 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
150 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
151 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
152 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
153 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
154 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
155 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
156 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
157 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
158 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
159 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
160 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
161 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
162 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
163 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
164 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
165 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
166 6BFD ic50 = 0.005 uM DJS C24 H34 N4 O4 S CC[C@H](C)....
167 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
168 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
169 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
170 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
171 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
172 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
173 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
174 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
175 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
176 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
177 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
178 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
179 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
180 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
181 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
182 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
183 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
184 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
185 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
186 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
187 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
188 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
189 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
190 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
191 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
192 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
193 6C2I ic50 = 0.081 uM EJ7 C18 H18 F N5 O3 C[C@]1([C@....
194 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
195 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
196 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
197 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
198 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
199 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
200 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
201 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
202 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
203 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
204 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
205 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
206 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
207 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
208 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
209 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
210 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
211 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
212 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
213 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
214 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
215 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
216 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
217 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
218 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
219 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
220 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
221 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
222 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
223 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
224 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
225 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
226 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
227 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
228 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
229 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
230 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
231 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
232 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
233 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
234 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
235 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
236 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
237 6FGY ic50 = 70 nM D9W C17 H17 Br N4 O2 C[C@]1(COC....
238 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
239 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
240 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
241 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
242 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
243 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
244 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
245 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
246 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
247 5YGY ic50 = 59 nM 0B6 C19 H15 F2 N5 O2 C[C@]1(C=C....
248 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
249 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
250 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
251 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
252 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
253 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
254 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
255 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
256 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
257 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
258 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
259 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
260 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
261 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
262 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
263 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
264 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
265 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
266 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
267 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
268 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
269 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
270 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
271 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
272 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
273 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
274 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
275 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
276 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
277 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
278 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
279 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
280 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
281 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
282 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
283 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
284 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
285 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
286 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
287 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
288 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
289 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
290 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
291 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
292 6EJ3 Ki = 1179 nM B7T C23 H27 N3 O2 Cc1cc(cnc1....
293 6EJ2 Ki = 16 nM B7E C22 H26 N4 O2 C[C@H]1C[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WZV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WZV 1 1
2 H24 0.40404 0.797101
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZKI; Ligand: WZV; Similar sites found with APoc: 89
This union binding pocket(no: 1) in the query (biounit: 3zki.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1HBK MYR None
3 5O0J GLC 1.03627
4 5U97 PIT 1.29534
5 3HDY FAD 1.5544
6 3HDY GDU 1.5544
7 3HDY FDA 1.5544
8 5CX8 TG6 1.81347
9 1KNR FAD 1.81347
10 3THR C2F 2.38908
11 4MIG G3F 2.84974
12 4RPL FAD 2.84974
13 5F1V 3VN 3.0303
14 5TVI MYR 3.26087
15 2HHP FLC 3.36788
16 4Q5M ROC 3.44828
17 3ND6 ATP 3.50877
18 1O6B ADP 3.5503
19 1TDF FAD 3.79747
20 4O48 ASP 3.91566
21 5H6S HDH 4.14508
22 5KAS PC 4.40415
23 6CB2 OLC 4.43686
24 4LED XXR 4.47761
25 6EV2 BGC 4.5045
26 3KA2 2NC 4.92611
27 3FSM 2NC 4.92611
28 3BRE C2E 5.30726
29 3LA3 2FT 5.76132
30 1QO8 FAD 5.95855
31 1Q7E MET 6.07477
32 5MRH Q9Z 6.21762
33 1APZ ASP 6.38298
34 2NCD ADP 7.25389
35 1T0S BML 7.27273
36 3NHT U46 7.43243
37 1NXJ GLV 7.65027
38 4LH7 NMN 7.73994
39 5W7B MYR 7.80142
40 2XKO AKG 7.86517
41 1ZHS NAG NAG BMA MAN MAN 7.9646
42 3SM2 478 8.33333
43 1GG6 APL 8.39695
44 3WSJ MK1 8.62069
45 2GNB MAN 8.73016
46 3GGU 017 9.09091
47 4YHQ G10 9.09091
48 3S43 478 9.09091
49 3MWS 017 9.09091
50 5T2Z 017 9.09091
51 4NJS G08 9.09091
52 2P3B 3TL 9.09091
53 4L1A AB1 9.09091
54 2P3C 3TL 9.09091
55 2O4N TPV 9.09091
56 2AZC 3TL 9.09091
57 2FXD DR7 10.101
58 3NWQ 2NC 10.101
59 6C8X BVR 10.101
60 4M8X KGQ 10.101
61 3U7S 017 10.101
62 1BAI 0Q4 10.4839
63 6G47 SIA 11.9617
64 3T3C 017 12.1212
65 3KP6 SAL 13.245
66 1IDA 0PO 14.1414
67 1SIV PSI 15.1515
68 1LES GLC FRU 23.0769
69 5Z84 CHD 25.4237
70 5ZCO CHD 25.4237
71 5W97 CHD 25.4237
72 5HCT 61P 27.9793
73 2QZX IVA VAL VAL STA ALA STA 30.117
74 2H6T IVA VAL VAL STA ALA STA 31.1765
75 4ER2 IVA VAL VAL STA ALA STA 33.0303
76 1ZAP A70 33.6257
77 3FV3 IVA VAL VAL STA ALA STA 33.6283
78 2BJU IH4 37.8238
79 1WKR IVA VAL VAL STA ALA STA 42.3529
80 4ZL4 4PK 43.2642
81 1QS8 IVA VAL VAL STA ALA STA 44.9848
82 3EMY IVA VAL VAL STA ALA STA 45.2888
83 1IZE IVA VAL VAL STA ALA STA 45.8204
84 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 45.9701
85 1FQ5 0GM 48.0243
86 3D91 REM 48.0938
87 1CZI PRO PHI SMC NOR 48.2972
88 1LYB IVA VAL VAL STA ALA STA 48.5477
89 3O9L LPN 49.3976
90 1QRP HH0 50
Pocket No.: 2; Query (leader) PDB : 3ZKI; Ligand: WZV; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 3zki.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5OSW DIU 1.81347
2 1GPE FAD 2.59067
3 6FP4 E1T 2.59067
4 2WPF WPF 3.36788
5 2WPF FAD 3.36788
6 5CIC 51R 3.7037
7 5CX6 CDP 4.14508
8 1G7C 5GP 4.25532
9 4GKY MAN 5.36398
10 2P3V SRT 7.03125
11 4OKE AMP 7.14286
12 4GNC ASO 8.3612
13 2HZL PYR 8.49315
14 3AI3 SOE 8.74525
15 4USI AKG 10.3896
16 6G47 SIA SIA 11.9617
17 2ZFZ ARG 17.7215
18 5YIC 8VO 44.8171
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