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@]...
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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 (281)
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 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
6 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
7 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
8 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
9 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
10 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
11 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
12 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
13 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
14 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
15 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
16 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
17 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
18 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
19 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
20 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
21 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
22 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
23 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
24 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
25 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
26 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
27 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
28 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
29 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
30 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
31 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
32 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
33 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
34 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
35 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
36 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
37 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
38 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
39 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
40 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
41 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
42 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
43 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
44 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
45 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
46 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
47 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
48 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
49 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
50 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
51 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
52 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
53 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
54 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
55 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
56 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
57 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
58 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
59 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
60 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
61 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
62 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
63 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
64 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
65 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
66 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
67 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
68 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
69 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
70 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
71 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
72 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
73 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
74 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
75 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
76 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
77 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
78 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
79 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
80 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
81 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
82 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
83 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
84 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
85 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
86 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
87 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
88 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
89 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
90 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
91 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
92 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
93 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
94 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
95 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
96 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
97 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
98 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
99 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
100 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
101 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
102 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
103 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
104 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
105 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
106 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
107 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
108 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
109 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
110 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
111 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
112 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
113 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
114 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
115 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
116 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
117 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
118 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
119 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
120 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
121 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
122 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
123 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
124 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
125 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
126 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
127 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
128 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
129 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
130 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
131 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
132 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
133 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
134 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
135 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
136 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
137 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
138 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
139 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
140 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
141 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
142 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
143 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
144 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
145 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
146 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
147 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
148 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
149 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
150 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
151 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
152 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
153 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
154 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
155 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
156 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
157 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
158 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
159 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
160 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
161 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
162 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
163 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
164 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
165 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
166 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
167 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
168 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
169 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
170 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
171 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
172 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
173 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
174 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
175 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
176 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
177 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
178 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
179 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
180 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
181 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
182 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
183 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
184 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
185 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
186 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
187 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
188 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
189 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
190 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
191 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
192 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
193 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
194 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
195 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
196 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
197 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
198 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
199 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
200 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
201 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
202 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
203 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
204 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
205 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
206 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
207 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
208 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
209 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
210 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
211 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
212 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
213 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
214 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
215 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
216 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
217 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
218 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
219 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
220 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
221 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
222 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
223 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
224 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
225 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
226 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
227 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
228 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
229 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
230 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
231 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
232 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
233 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
234 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
235 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
236 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
237 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
238 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
239 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
240 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
241 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
242 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
243 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
244 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
245 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
246 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
247 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
248 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
249 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
250 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
251 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
252 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
253 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
254 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
255 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
256 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
257 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
258 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
259 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
260 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
261 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
262 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
263 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
264 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
265 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
266 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
267 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
268 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
269 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
270 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
271 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
272 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
273 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
274 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
275 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
276 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
277 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
278 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
279 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
280 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
281 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
50% Homology Family (281)
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 4RCE ic50 = 2 nM 3LN C24 H24 N4 O3 CC(C)(C)CO....
6 3L5E ic50 = 27 nM BDW C32 H49 N5 O2 [H]/N=C1/N....
7 4BFD ic50 = 0.096 uM 8T3 C19 H18 Cl F N4 O C[C@]1(C[C....
8 4D89 ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
9 2IQG ic50 = 5 nM F2I C32 H38 F2 I N3 O3 CCCN(CCC)C....
10 3HW1 ic50 = 0.87 mM EV2 C12 H14 N4 c1ccc2c(c1....
11 4JOO ic50 = 36830 nM 1M4 C14 H16 Br N3 O2 CC1(C[C@@]....
12 2ZHR - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
13 2WF1 ic50 = 0.002 uM ZY1 C32 H38 N4 O5 S CCc1cn2c3c....
14 3NSH ic50 = 470 nM 957 C24 H32 F2 N2 O2 S CC(=O)N[C@....
15 5HU1 Ki = 2.2 nM 66F C17 H17 F2 N5 O3 S C[C@]1(CS(....
16 4HZT ic50 = 0.75 uM 0ZA C21 H21 Cl N4 O2 CC1(Cc2cc(....
17 4B78 ic50 = 3.2 uM KGG C23 H23 N3 O2 COc1ccc(cc....
18 5HDU Ki = 1 nM 60W C23 H20 F N7 O2 S [H]/N=C/1N....
19 2P83 ic50 = 11 nM MR0 C33 H40 F2 N4 O5 CCCN(CCC)C....
20 4B1C ic50 = 0.079 uM 1B1 C21 H20 N4 CC#Cc1cc(c....
21 2OAH Kd = 2 uM QIN C24 H37 N5 O3 S2 CCCC[C@@H]....
22 2B8V ic50 = 98 nM 3BN C29 H33 N3 O5 S CN(c1cc(cc....
23 5I3X Kd = 8 nM 68J C37 H39 F N4 O2 CC(C)(C)CC....
24 3FKT ic50 = 2.8 uM SII C28 H34 F N5 O2 CC(=O)Nc1c....
25 3L5D ic50 ~ 78000 nM BDV C21 H33 N5 O2 [H]/N=C1/N....
26 2ZE1 ic50 = 0.6 uM 411 C26 H22 Br N5 O2 [H]/N=C(N)....
27 3K5G ic50 = 0.0025 uM BJC C35 H51 N3 O3 CC(C)c1ccc....
28 4DH6 ic50 = 16.8 nM 0KN C31 H43 N3 O6 C[C@H](C(=....
29 3KMX Kd = 15 uM G00 C12 H17 Cl N2 O S [H]/N=C(/N....
30 2QK5 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
31 3UFL ic50 = 0.15 uM 508 C31 H34 N2 O c1ccc(cc1)....
32 4I12 ic50 = 40 uM 1BC C27 H29 Cl N6 O S CCCc1c(c(c....
33 1YM2 - ACE LEU MET 24O VAL LYT n/a n/a
34 4J1C ic50 = 0.049 uM 1HO C18 H13 F4 N5 O2 c1cc(c(cc1....
35 4N00 ic50 = 9.5 nM 2EX C20 H19 F N4 O3 CN1C(=O)[C....
36 4I0D ic50 = 0.61 uM 1B7 C21 H25 Cl N2 O2 S CCCc1cscc1....
37 4DJX Ki = 59 nM 0KQ C18 H17 Cl N4 O [H]/N=C/1N....
38 4H1E Ki = 3 nM 10J C25 H21 N5 O2 S [H]/N=C/1N....
39 2VNN ic50 = 2 nM CM7 C32 H35 F3 N4 O4 S CCc1cn2c3c....
40 4RRN ic50 = 48 nM 3UW C20 H19 F N4 O3 CN1C(=O)[C....
41 4PZX ic50 = 0.13 uM 2X5 C19 H18 Cl N3 O3 c1cc2c(cc1....
42 4RRS ic50 = 210 nM 3UY C20 H20 F N3 O3 C[C@@]12CC....
43 2WEZ ic50 = 0.023 uM ZYE C33 H38 N4 O4 CCn1ccc2c1....
44 4ZSR ic50 = 36.1 uM 4RY C17 H20 Cl N3 O2 S c1cc(cc(c1....
45 2OHU ic50 = 4.2 uM IP7 C26 H23 N5 O c1ccnc(c1)....
46 4JP9 ic50 = 24 nM 1M5 C20 H20 Cl N3 O2 CC1(C[C@@]....
47 3I25 Ki = 3.1 nM MV7 C45 H55 F2 N5 O10 S C[C@H](c1c....
48 4WTU ic50 = 0.3 nM 3UT C24 H18 F2 N4 O3 c1cc(c(nc1....
49 4XXS ic50 = 52 nM SI5 C17 H18 F2 N4 O S Cn1cc(cn1)....
50 3LPJ ic50 = 120 nM Z75 C35 H44 F2 N4 O3 CCCN(CCC)C....
51 2F3E ic50 = 156 nM AXQ C31 H55 N5 O7 S2 CCCCNC(=O)....
52 2VJ9 ic50 = 180 nM VG7 C29 H40 N4 O3 CCNc1cc(cc....
53 4DPF ic50 = 400 nM 0LG C35 H44 N4 O6 S CC(C)c1ccc....
54 4DJY Ki = 5.4 nM 0KR C21 H20 N4 O [H]/N=C/1N....
55 2OHR ic50 = 100 uM 8IP C17 H16 N4 c1cc(cc(c1....
56 4D88 ic50 = 0.049 uM BXQ C26 H34 F4 N2 O4 S CC(C)(C)c1....
57 5KR8 ic50 = 150 nM 6WE C16 H17 F2 N3 O S Cc1c(c(on1....
58 5HE7 Ki = 5 nM 60X C19 H19 F3 N6 O2 [H]/N=C/1N....
59 2WF2 ic50 = 0.026 uM ZY2 C32 H41 N5 O5 S CCN1CCN2CC....
60 2VKM Ki = 1.8 nM BSD C36 H42 N4 O6 S C[C@H](c1c....
61 4EWO ic50 = 44 nM 996 C26 H40 N4 O2 CC(=O)N[C@....
62 4WY6 ic50 = 1.07 uM 3VP C14 H15 F3 N2 O S c1cc(c(cc1....
63 4J0V ic50 = 0.028 uM 1H7 C18 H15 F2 N5 O2 C[C@]1([C@....
64 3L3A ic50 = 0.42 uM 625 C26 H23 Cl N4 O c1ccc(c(c1....
65 3IXJ ic50 = 0.32 nM 586 C43 H51 F2 N5 O9 S CC(C)[C@@H....
66 5HDV Ki = 15 nM 60V C18 H18 F N7 O2 S [H]/N=C/1N....
67 3L38 ic50 = 0.1 uM 879 C26 H20 Cl N5 O c1ccc(c(c1....
68 5T1U ic50 = 0.069 uM P6U C16 H18 F5 N3 S C[C@]1(CCS....
69 4YBI ic50 = 239 nM 4B2 C15 H14 F2 N4 S C[C@]1(CCS....
70 2VIY ic50 = 1.8 uM VG3 C31 H45 N3 O5 S CCCCCS(=O)....
71 3L5C ic50 = 7000 nM BDQ C24 H28 N6 O2 [H]/N=C1/N....
72 4ZPG Kd = 0.055 uM 4QF C27 H33 F N4 O C[C@H]1C[C....
73 2FDP Ki = 0.026 uM FRP C33 H41 F N4 O3 CCCN(CCC)C....
74 1YM4 ic50 = 0.039 uM GLU VAL ASN 24M ALA n/a n/a
75 4FRK ic50 = 0.008 uM DWD C23 H22 N4 O3 CC(C)COc1c....
76 4KE0 ic50 = 0.017 uM 1R8 C31 H42 N2 O3 CCc1ccc2c(....
77 2G94 Ki = 0.3 nM ZPQ C30 H54 N6 O8 S Cc1cc(n(n1....
78 4I0E - 1B8 C21 H20 Br Cl N4 O2 S CC1(Cc2cc(....
79 4AZY ic50 = 125 nM 7F3 C24 H14 F5 N5 c1cc2c(c(c....
80 5HDX Ki = 48 nM 60U C19 H20 F N7 O2 S [H]/N=C/1N....
81 4B77 ic50 = 7.9 uM 54M C21 H20 N4 O COc1ccc(cc....
82 5HDZ Ki = 45 nM 954 C18 H18 F N7 O S2 [H]/N=C/1N....
83 3VV8 ic50 = 17.1 uM B02 C21 H21 N3 O Cc1cccc(c1....
84 3DUY ic50 = 1.4 uM AFJ C25 H49 N3 O4 S CCCCNC(=O)....
85 4J0T ic50 = 0.148 uM 6T9 C19 H19 F3 N4 O3 CCOc1ccc(n....
86 4ZPE ic50 = 0.45 uM 4QA C29 H37 F N4 O2 CC(C)Oc1cc....
87 4J0Z ic50 = 0.077 uM 1H5 C18 H14 F3 N5 O2 c1cc(c(cc1....
88 5EZZ ic50 = 145 nM 5T6 C22 H18 Cl F2 N3 O2 Cc1cc(ccc1....
89 2VA6 ic50 = 590 nM H24 C19 H21 N3 O2 C[C@]1(CC(....
90 4IVT ic50 = 1.7 uM VTI C20 H19 Cl2 N5 O2 [H]/N=C(NC....
91 3LPI ic50 = 5 nM Z74 C34 H42 F2 N4 O5 S CCCN(CCC)C....
92 4J1F ic50 = 0.012 uM 1HL C19 H15 F4 N5 O2 C[C@]1(C[C....
93 4ZSQ ic50 = 2.25 uM 4RX C17 H20 Cl N3 O2 S c1cc(cc(c1....
94 2OHT ic50 = 9.1 uM IP6 C20 H18 N4 c1cc(cc(c1....
95 3CIC ic50 = 3 nM 316 C35 H42 F2 N4 O4 CCCN(CCC)C....
96 5F01 ic50 = 420 nM 5T7 C18 H17 Cl F2 N4 O2 C[C@]1(C(C....
97 5V0N Ki = 67.1 nM 8W4 C36 H43 N5 O5 S CCc1cn2c3c....
98 3MSK ic50 = 26 uM EV4 C18 H25 Cl N4 O CN(C1CCCCC....
99 3IVI ic50 = 12 nM 2LI C29 H36 F2 N4 O2 CC(=O)N[C@....
100 4B72 ic50 = 0.63 uM 2FB C23 H19 N5 O S Cc1nc2c(s1....
101 2PH6 ic50 = 27 nM 712 C28 H32 F N3 O5 S C[C@H](c1c....
102 4I0F ic50 = 0.45 uM 1BF C21 H21 Cl N4 O2 S CC1(Cc2cc(....
103 5HTZ Ki = 2.4 nM 66J C17 H17 Cl N4 O2 S2 [H]/N=C/1N....
104 4DV9 ic50 = 189 nM 2OP VAL GNC PSA LEU ALA ZAE PLJ n/a n/a
105 3L5F ic50 = 605 nM BDX C19 H33 N3 O [H]/N=C/1N....
106 4ZPF ic50 = 0.18 uM 4QD C29 H38 F N5 O2 C[C@@H](CN....
107 3UDJ ic50 = 242 uM 092 C13 H14 N2 O3 COC(=O)[C@....
108 2OF0 - CMZ C15 H23 N O3 Cc1ccc(c(c....
109 4LXA ic50 = 0.002 uM 1YS C26 H31 F7 N2 O3 S CC(C)(C)c1....
110 3UDR ic50 = 11 uM 09F C19 H21 N3 O3 c1ccc2c(c1....
111 3TPP ic50 = 15 nM 5HA C31 H38 N4 O5 S C[C@H](c1c....
112 3S7M ic50 = 0.06 uM 532 C19 H16 N4 O S CN1C(=O)[C....
113 5KQF ic50 = 0.31 uM 6WD C15 H14 F2 N4 S C[C@]1(C[C....
114 2VJ7 ic50 = 40 nM VG6 C31 H35 F3 N4 O3 CCNc1cc(cc....
115 3ZOV - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
116 4J0Y ic50 = 0.435 uM 1H6 C18 H15 F2 N5 O2 C[C@]1([C@....
117 4J1E ic50 = 0.019 uM 1HM C19 H14 F5 N5 O2 c1cc(c(cc1....
118 4D8C ic50 = 0.002 uM BXD C28 H38 F4 N2 O5 S CCOC[C@H](....
119 5I3V Kd = 16 nM 68M C25 H32 N4 O Cc1cccnc1c....
120 2NTR - L00 C26 H35 Cl N6 O4 S C[C@H]1C[C....
121 3VV7 ic50 = 4.6 uM 0B1 C21 H21 N3 O2 CN1C(=O)C=....
122 3DV5 ic50 = 0.027 uM BAV C29 H49 N3 O3 C[C@@H]1CC....
123 3L59 Kd = 200 uM BDJ C12 H14 Cl N3 O [H]/N=C1/N....
124 2VIJ - C44 C33 H42 N4 O4 S CCNc1cc(cc....
125 3UDM ic50 = 33 uM 09A C19 H18 N2 O3 c1ccc(cc1)....
126 4DPI ic50 = 78 nM 0N1 C34 H41 N3 O4 Cc1cc2cc(c....
127 4ACX ic50 = 0.00000001 M S8Z C23 H20 F4 N4 O2 COCC#Cc1cc....
128 4KE1 ic50 = 0.0025 uM 1R6 C34 H41 N3 O4 CCc1ccc2c(....
129 3HVG ic50 ~ 2 mM EV0 C7 H11 N3 O CCCC1=CC(=....
130 2WF3 ic50 = 0.019 uM ZY3 C31 H40 N4 O5 S CCNc1cc(cc....
131 3VF3 ic50 = 1.37 uM 0GS C21 H24 Br F3 N2 O3 S CC(c1cccc(....
132 4FRJ ic50 = 0.28 uM DWB C22 H16 Cl F N2 O3 COc1ccc2c(....
133 2VNM ic50 = 3 nM CM8 C31 H37 F3 N4 O4 S CCNc1cc(cc....
134 2Q11 Ki = 900 nM XX4 C25 H30 N4 O2 CN(C1CCCCC....
135 3QBH ic50 = 0.15 uM QBH C29 H40 N2 O6 S CCCN1[C@H]....
136 4R92 Ki = 39 nM 3KU C25 H37 N5 O2 [H]/N=C/1N....
137 3IVH ic50 = 47 nM 1LI C28 H38 F2 N2 O2 CC(=O)N[C@....
138 5HU0 Ki = 595 nM 66H C21 H18 N4 O3 [H]/N=C/1N....
139 3MSJ ic50 = 770 uM EV3 C10 H12 Cl N3 O c1cc2c(cc1....
140 3DV1 ic50 = 0.59 uM AR9 C24 H45 N3 O4 CCCCNC(=O)....
141 5HE4 Ki = 20 nM 60T C19 H19 F3 N6 O2 [H]/N=C/1N....
142 4H3J Ki = 90 nM 10W C24 H20 F N5 O S [H]/N=C/1N....
143 4WY1 ic50 = 5.8 uM 3VO C13 H14 F2 N2 O S c1cc(c(cc1....
144 3OOZ ic50 = 0.014 uM ZOO C22 H19 F4 N3 O2 CN1C(=O)[C....
145 2PH8 ic50 = 1800 nM 35A C24 H33 N3 O4 S C[C@@H]1CC....
146 3IND ic50 = 1.53 uM 593 C20 H25 N3 O CN1C(=O)[C....
147 1TQF ic50 = 1.4 uM 32P C29 H34 F N3 O6 S C[C@H](c1c....
148 2OHN - 4FP C12 H16 F N c1cc(ccc1C....
149 4R95 Ki = 22 nM 3KW C28 H39 N5 O [H]/N=C/1N....
150 2QMG Ki = 0.7 nM SC6 C34 H39 F2 N3 O5 Cc1cc(cc(c....
151 2WJO - QUD C29 H37 N4 O2 c1ccc(cc1)....
152 2XFK ic50 = 3 nM AA9 C35 H47 N5 O5 S CCNc1cc(cc....
153 4FM8 ic50 = 2.4 uM 0UQ C24 H32 F N3 O3 S C[C@H]1C[C....
154 4FRI ic50 = 2.85 uM DWA C21 H18 F N3 O2 COc1ccc(cc....
155 2QP8 ic50 = 8 nM SC7 C31 H43 F2 N3 O4 CCCN(CCC)C....
156 4BEK ic50 = 41.2 uM XK0 C12 H16 N2 O S C[C@]1(CCS....
157 4J1H ic50 = 0.776 uM 1HJ C19 H15 F4 N5 O2 C[C@]1(C[C....
158 4HA5 Ki = 56 nM 13W C17 H16 N4 O S [H]/N=C/1N....
159 5I3W Kd = 0.6 nM 68L C25 H20 Cl N5 O4 c1cc2c(cc1....
160 2WF4 ic50 = 13 nM ZY4 C29 H38 N4 O6 S CCn1cc2c3c....
161 3IN4 ic50 = 0.04 uM BX2 C23 H24 N6 O CCc1cc(cc(....
162 2OHS ic50 = 40 uM 9IP C18 H18 N4 O COc1cc(cnc....
163 3UDH ic50 = 1.1 mM 091 C11 H12 N2 O c1ccc2c(c1....
164 3UDP ic50 = 6 uM 09D C21 H19 Br N2 O3 S c1ccc2c(c1....
165 3RSV ic50 = 0.0007 uM 3RS C27 H33 N3 O2 Cc1ccccc1c....
166 4H3F Ki = 1 nM 10O C24 H22 N6 O2 S [H]/N=C/1N....
167 3LPK Ki = 0.8 nM Z76 C35 H42 F2 N4 O6 S Cc1cccc(c1....
168 3CKP Ki = 5.001 uM 012 C31 H39 N5 O4 CN(C)c1ccc....
169 4J1K ic50 = 0.013 uM 1HG C19 H14 F5 N5 O2 C[C@]1([C@....
170 3PI5 ic50 = 0.95 uM 3P5 C22 H26 Br N O4 S c1cc(cc(c1....
171 3INH ic50 = 0.02 uM 569 C21 H15 F4 N5 O2 CN1C(=O)[C....
172 2HIZ ic50 = 112 nM LIJ C36 H49 N3 O7 S CCCC(CCC)S....
173 2P4J Ki = 1.1 nM 23I C36 H55 N5 O7 S CC(C)C[C@@....
174 4R91 Ki = 430 nM 3KT C24 H42 N4 O [H]/N=C/1N....
175 4ACU ic50 = 0.00000001 M QN7 C24 H20 F3 N5 O COc1cccc(c....
176 2IRZ ic50 = 12 nM I02 C28 H30 F N5 O4 S C[C@H](c1c....
177 5ENM ic50 = 70 nM 5QU C19 H19 F2 N5 O S Cc1c(c(on1....
178 4H3I Ki = 3 nM 10V C24 H22 N6 O2 S [H]/N=C/1N....
179 2QZK ic50 = 27 nM I21 C34 H27 N3 O3 C[C@]1(Cc2....
180 5EZX ic50 = 87 nM 5T5 C19 H16 Cl F2 N3 O3 c1cc(ccc1[....
181 4J0P ic50 = 0.051 uM 1H8 C18 H16 F N5 O2 C[C@]1(CCO....
182 3UDY ic50 = 2 uM 09G C20 H16 Br N3 O3 c1ccc2c(c1....
183 2VIZ ic50 = 605 nM VG4 C33 H44 N4 O5 CCCOc1cc(c....
184 4RCF ic50 = 9 nM 3LO C25 H19 F2 N3 O3 c1cc(c(nc1....
185 4EXG ic50 = 8.5 nM 916 C26 H38 N2 O3 S CC(=O)N[C@....
186 2XFJ ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
187 4GID Ki = 0.017 nM 0GH C35 H47 N5 O6 S C[C@H](c1c....
188 2VA7 ic50 = 640 nM C27 C21 H25 N3 O2 C[C@]1(CC(....
189 3BRA Kd = 2000 uM AEF C8 H11 N O c1cc(ccc1C....
190 3KN0 Kd = 100 uM 3TO C20 H23 N3 O C[N@@](Cc1....
191 5IE1 Kd = 140 nM 6BS C25 H31 N3 O Cc1ccccc1c....
192 3MSL ic50 = 7 uM EV5 C19 H27 Cl N4 O CC[C@@H](C....
193 2OHQ ic50 = 25 uM 7IP C20 H20 N2 O COc1cccc(c....
194 4I11 ic50 = 27.2 uM 1CH C20 H22 N2 O2 CC1(Cc2ccc....
195 5I3Y Kd = 0.4 nM 68K C38 H40 F N5 O2 CC(C)(C)CC....
196 3ZMG ic50 = 0.023 uM 6Z0 C18 H14 F3 N5 O2 [H]/N=C1/N....
197 4I0Z ic50 = 0.47 uM 1BB C24 H22 Cl N5 O CC1(Cc2cc(....
198 5F00 ic50 = 250 nM 5T8 C20 H19 Cl N4 O C[C@]1(COC....
199 4B05 Ki = 26 nM 32D C24 H16 F3 N5 c1cc(cc(c1....
200 4DI2 ic50 = 5.5 nM 0K9 C33 H44 N4 O4 S C[C@H](C(=....
201 3OHF ic50 = 94 nM 3HF C36 H46 N4 O4 CCCCN(CCCC....
202 2ZDZ ic50 = 0.7 uM 310 C27 H23 Cl N4 O3 [H]/N=C(N)....
203 4I0G - 1B9 C18 H18 Br Cl N2 O2 S CC1(Cc2cc(....
204 3LNK ic50 = 1150 nM 74A C35 H42 F2 N4 O4 CCCN(CCC)C....
205 4J17 ic50 = 0.054 uM 1HQ C18 H14 F3 N5 O2 c1cc(c(cc1....
206 3IXK ic50 = 6.6 nM 929 C44 H53 F2 N5 O8 S CC(C)[C@@H....
207 4K8S ic50 = 0.036 uM 1QT C32 H44 N2 O3 CCc1ccc2c(....
208 3BUH Kd = 220 uM AED C14 H21 N O c1cc(c(cc1....
209 4FGX ic50 = 73 nM 2OP VAL GNC PSA LEU ALA ZAE n/a n/a
210 4I1C ic50 = 0.4 uM 1BE C24 H27 Cl N4 O2 S CCCc1c(c(c....
211 3EXO ic50 = 24 uM 5MS C18 H18 N4 O2 S Cc1ccc(cc1....
212 3S7L ic50 = 0.08 uM 591 C19 H19 N7 O CCn1cc(cn1....
213 2VJ6 ic50 = 13 nM VG5 C32 H45 N5 O4 CCNc1cc(cc....
214 3L58 ic50 = 8 nM CS5 C33 H41 F2 N3 O4 CCCN(CCC)C....
215 4JPC ic50 = 94 nM 1M6 C21 H20 N4 O2 CC1(C[C@@]....
216 3RU1 Kd = 14.2 uM 3RU C19 H25 N3 O c1ccc2c(c1....
217 3K5F ic50 = 3.7 uM AYH C29 H47 N3 O4 CCCCNC(=O)....
218 3RSX Kd = 38.8 uM RSV C13 H10 N2 S c1cc(nc2c1....
219 4B00 ic50 = 2.44 nM I6X C30 H25 F N4 O CCN1C=C(C=....
220 3VV6 ic50 = 157 uM B00 C14 H15 N3 O CN1C(=O)C=....
221 4DJU Ki = 3.6 uM 0KK C16 H15 N3 O [H]/N=C/1N....
222 2OHK - 1SQ C9 H8 N2 c1ccc2c(c1....
223 3UDN ic50 = 7 uM 09B C20 H17 N3 O3 c1ccc2c(c1....
224 4J1I ic50 = 0.04 uM 1HH C19 H14 F5 N5 O2 C[C@]1([C@....
225 2QMF ic50 = 3 nM CS9 C34 H41 F2 N3 O4 CCCN(CCC)C....
226 5HD0 Ki = 4 nM 60Y C22 H18 F N7 O S [H]/N=C/1N....
227 4I10 ic50 = 0.17 uM 1BS C26 H24 Cl N5 O CC1(Cc2cc(....
228 3IGB ic50 = 38 uM 454 C18 H18 N4 c1ccc(cc1)....
229 1M4H - GLU LEU ASP 1OL VAL GLU PHE n/a n/a
230 2F3F ic50 = 190 nM AXF C24 H42 N4 O4 S2 CCCCNC(=O)....
231 3INF ic50 = 0.04 uM X45 C23 H22 N4 O2 Cc1cc(ccc1....
232 4R93 Ki = 16 nM 779 C26 H39 N5 O2 [H]/N=C/1N....
233 4R5N ic50 = 76 nM 3J9 C20 H20 F N3 O3 C[C@]12CCC....
234 4H3G Ki = 6 nM 10Q C24 H19 N7 O S [H]/N=C/1N....
235 2QU3 ic50 = 0.59 uM 462 C22 H22 Cl N3 O2 S [H]/N=C(N)....
236 4B1E - 6T6 C21 H20 N4 C[C@]1(NC(....
237 4DVF ic50 = 128 nM QSC USC PSA LEU ALA ZAE PLJ n/a n/a
238 4LXM ic50 = 0.088 uM 1YU C26 H31 F7 N2 O3 S CC(C)(C)c1....
239 2OHP ic50 = 94 uM 6IP C15 H15 N3 c1cc(nc(c1....
240 2XFI ic50 = 15 nM XFI C33 H42 N4 O5 S C[C@@H](C(....
241 2IS0 ic50 = 200 nM I03 C28 H32 F N3 O6 S C[C@H](c1c....
242 3K5C ic50 = 17 nM 0BI C35 H45 N3 O4 CC(C)c1ccc....
243 5HE5 Ki = 336 nM 60S C18 H19 F N8 O S [H]/N=C/1N....
244 3LHG ic50 = 0.02 uM Z81 C21 H16 F2 N4 O CN1C(=O)[C....
245 3L5B Kd = 123 uM BDO C15 H20 Cl N3 O [H]/N=C1/N....
246 4B70 ic50 = 6.3 uM WM9 C17 H17 Cl N2 O C[C@@]1(N=....
247 3VEU ic50 = 55 nM 0GO C33 H48 N4 O3 CCCN1CCC[C....
248 4DJV Ki = 0.19 uM 0KM C23 H21 N3 O2 [H]/N=C/1N....
249 4R8Y Ki = 0.64 uM 3KO C24 H40 N4 O2 [H]/N=C/1N....
250 3INE ic50 = 0.17 uM X17 C22 H29 N3 O2 Cc1cc(ccc1....
251 2Q15 Ki = 11 nM 3MR C31 H42 N4 O2 CN(C1CCCCC....
252 2VIE ic50 = 33 nM VG0 C32 H48 N4 O3 CCNc1cc(cc....
253 4FM7 ic50 = 0.1 uM 0UP C24 H32 F N3 O4 S C[C@H]1C[C....
254 1FKN - GLU VAL ASN 1OL ALA GLU PHE n/a n/a
255 4D83 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
256 4ZSP ic50 = 1.83 uM 4RZ C15 H18 Cl N3 O S c1cc(cc(c1....
257 4B1D ic50 = 0.012 uM 6TG C23 H23 N5 O Cc1cc(cc(c....
258 3VG1 ic50 = 0.055 uM 0GT C27 H34 F2 N2 O3 S CC(C)(C)c1....
259 2P8H ic50 = 71 nM MY9 C33 H40 F N5 O6 S C[C@H](c1c....
260 3BUG Kd = 660 uM AEH C10 H15 N O CCc1cc(ccc....
261 2QMD ic50 = 5 nM CS7 C35 H43 F2 N3 O4 CCCN(CCC)C....
262 2WF0 ic50 = 0.21 uM ZY0 C34 H35 F3 N4 O3 CCc1ccnc2c....
263 3IN3 ic50 = 0.06 uM 472 C20 H17 N5 O CN1C(=O)[C....
264 3CIB ic50 = 14 nM 314 C36 H45 F2 N3 O3 CCCN(CCC)C....
265 3OHH ic50 = 18 nM 3HH C34 H37 F2 N5 O4 CCCCN(C)C(....
266 3WB5 ic50 = 18 uM 0B4 C15 H19 N3 O C[C@]1(CC(....
267 4RRO ic50 = 26 nM 3UX C21 H21 F N4 O3 C[C@@]12CC....
268 3CID ic50 = 5 nM 318 C34 H40 F2 N4 O4 CCCN(CCC)C....
269 3KMY Kd = 32 uM D8Y C13 H13 Cl N2 c1cc(cc(c1....
270 4DJW Ki = 0.53 uM 0KP C21 H18 N4 O [H]/N=C/1N....
271 4ZSM - 4RW C8 H14 N2 S C1CC[C@@H]....
272 5ENK ic50 = 8 nM 5QV C20 H19 F2 N5 O S Cc1c(c(on1....
273 3BUF Kd = 800 uM AEG C9 H13 N O C[C@H](Cc1....
274 4PZW ic50 = 0.11 uM 2X4 C19 H18 Cl N3 O3 c1cc2c(cc1....
275 2QZL ic50 = 8 nM IXS C34 H44 F N5 O5 S CC(C)CNC(=....
276 4RCD ic50 = 0.7 nM 3LL C25 H19 F N4 O3 CC1(COC1)C....
277 3WB4 ic50 = 220 uM 0B3 C14 H19 N3 O C[C@]1(CC(....
278 4XKX ic50 = 0.9 nM 43K C24 H15 F2 N5 O2 c1cc(c(nc1....
279 5DQC Ki = 45.6 nM 5E7 C36 H49 N5 O7 S C[C@H](c1c....
280 4K9H ic50 = 0.076 uM 1QU C33 H37 F3 N4 O4 c1ccc(cc1)....
281 3ZKI - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
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: 47
This union binding pocket(no: 1) in the query (biounit: 3zki.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KNR FAD 0.02842 0.40117 1.81347
2 4Q5M ROC 0.001063 0.45844 3.44828
3 3ND6 ATP 0.01652 0.4043 3.50877
4 1O6B ADP 0.007877 0.41944 3.5503
5 1TDF FAD 0.03136 0.40406 3.79747
6 4LED XXR 0.01218 0.40886 4.47761
7 3KA2 2NC 0.0002474 0.50839 4.92611
8 3FSM 2NC 0.0009248 0.46528 4.92611
9 5MRH Q9Z 0.01472 0.40602 6.21762
10 1P4V GLY 0.01506 0.41204 6.77966
11 2NCD ADP 0.01686 0.40947 7.25389
12 4LH7 NMN 0.01405 0.41455 7.73994
13 3SM2 478 0.0006473 0.47632 8.33333
14 2P3B 3TL 0.0004579 0.48343 9.09091
15 2I0D MUT 0.002202 0.47152 9.09091
16 3GGU 017 0.0005807 0.46603 9.09091
17 3S43 478 0.0007334 0.46294 9.09091
18 5T2Z 017 0.0009876 0.45701 9.09091
19 4L1A AB1 0.000941 0.43152 9.09091
20 2O4N TPV 0.005 0.42031 9.09091
21 2FXD DR7 0.0003095 0.48015 10.101
22 3NWQ 2NC 0.0006177 0.46637 10.101
23 3U7S 017 0.0006242 0.45956 10.101
24 1BAI 0Q4 0.0004238 0.47228 10.4839
25 3T3C 017 0.0004464 0.47125 12.1212
26 3KP6 SAL 0.03391 0.40282 13.245
27 1IDA 0PO 0.001191 0.46139 14.1414
28 1BXO PP7 0.000003453 0.42633 18.2663
29 1LES GLC FRU 0.02115 0.40326 23.0769
30 5HCT 61P 0.00009859 0.45896 27.9793
31 2QZX IVA VAL VAL STA ALA STA 0.00002762 0.5163 30.117
32 2H6T IVA VAL VAL STA ALA STA 0.005831 0.43322 31.1765
33 4ER2 IVA VAL VAL STA ALA STA 0.00001274 0.55842 33.0303
34 1ZAP A70 0.00001096 0.54676 33.6257
35 3FV3 IVA VAL VAL STA ALA STA 0.000007882 0.5494 33.6283
36 2BJU IH4 0.00002188 0.53113 37.8238
37 1WKR IVA VAL VAL STA ALA STA 0.000008066 0.48539 42.3529
38 4ZL4 4PK 0.000004275 0.55936 43.2642
39 4CKU P2F 0.000004652 0.57116 44.6809
40 1QS8 IVA VAL VAL STA ALA STA 0.001274 0.47277 44.9848
41 3EMY IVA VAL VAL STA ALA STA 0.000009262 0.51491 45.2888
42 1IZE IVA VAL VAL STA ALA STA 0.000009976 0.53834 45.8204
43 1FQ5 0GM 0.00000786 0.55146 48.0243
44 3D91 REM 0.00004794 0.58933 48.0938
45 1CZI PRO PHI SMC NOR 0.000005857 0.54636 48.2972
46 1LYB IVA VAL VAL STA ALA STA 0.000007626 0.44999 48.5477
47 3O9L LPN 0.000007565 0.57061 49.3976
48 1QRP HH0 0.000001806 0.57632 50
Pocket No.: 2; Query (leader) PDB : 3ZKI; Ligand: WZV; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3zki.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GPE FAD 0.02445 0.40858 2.59067
2 2WPF WPF 0.04492 0.41934 3.36788
3 1G7C 5GP 0.003939 0.4294 4.25532
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