Receptor
PDB id Resolution Class Description Source Keywords
4A9O 1.78 Å NON-ENZYME: OTHER N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ETHYL-3-METHYL- 4-PHENYL-1,2-OXAZOLE HOMO SAPIENS SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED DISCOVERY OF BROMODOMAIN INHIBITORS OPTIMIZATION OF PHENYLISOXAZOLE SULFONAMIDES. J.MED.CHEM. V. 55 587 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A9O A:1190;
B:1185;
C:1183;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
187.238 C12 H13 N O CCc1c...
EDO A:1189;
B:1184;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:1191;
A:1192;
C:1184;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YDW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD2 WIT INHIBITOR GW841819X HOMO SAPIENS NUCLEAR PROTEIN HISTONE EPIGENETIC READER
Ref.: DISCOVERY AND CHARACTERIZATION OF SMALL MOLECULE IN OF THE BET FAMILY BROMODOMAINS. J.MED.CHEM. V. 54 3827 2011
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4A9I - P9I C15 H13 N2 O C/C(=C/1C=....
2 4UYH ic50 = 0.00000001 M 9S3 C30 H35 N3 O C[C@H]1C[C....
3 4A9H - TVP C12 H15 N O C[C@H]1CCc....
4 4A9F - MB3 C5 H9 N O CN1CCCC1=O
5 4ALG ic50 = 0.5 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
6 2YEK ic50 = 32.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
7 2YDW Kd = 46 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
8 4A9J - TYL C8 H9 N O2 CC(=O)Nc1c....
9 4A9M ic50 = 0.5 uM P9M C17 H22 N2 O3 S Cc1ccc(cc1....
10 4ALH - A9P C11 H11 N O Cc1c(c(on1....
11 4A9E - 3PF C9 H10 N2 O CN1Cc2cccc....
12 4A9O - A9O C12 H13 N O CCc1c(c(no....
13 4AKN ic50 = 0.79 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
14 4A9N ic50 = 1.5 uM A9N C15 H16 N2 O3 S Cc1ccc(cc1....
70% Homology Family (251)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6JJ3 ic50 = 100 nM BS6 C23 H25 N5 O4 S CN1CCN(CC1....
2 6P05 ic50 = 5.9 nM YF2 C30 H28 N6 O3 S CCS(=O)(=O....
3 4IOO - BAE C6 H13 N O CC(C)(C)C(....
4 5I88 Kd = 250 nM 69G C20 H21 N3 O2 C/C=C/CN1C....
5 5DX4 Kd = 0.137 uM E0C C20 H17 Br N2 O4 S CCN1c2ccc(....
6 6JJB ic50 = 49.5 nM BT0 C19 H16 N2 O4 S CN1c2ccc(c....
7 3JVK Kd = 118 uM GLY GLY ALY ALA PRO ARG LYS GLN n/a n/a
8 4HBX ic50 = 1.9 uM 14X C13 H17 N3 O3 S CN1Cc2cc(c....
9 4NUE Ki = 0.15 uM NUE C19 H19 N5 O3 S Cc1cc(c(c(....
10 6SB8 Kd = 0.07 uM L45 C21 H27 N3 O5 S CCN(CC)S(=....
11 5Y94 Kd = 164 nM 8QC C16 H16 Br N3 O4 S Cc1c2cc(c(....
12 6DMJ - 53W C27 H32 N4 O3 Cc1c(c(on1....
13 4HXR ic50 = 4.1 uM 1A4 C13 H10 N2 O3 S3 c1cc(cc(c1....
14 6DML - 9BM C25 H26 N4 O4 Cc1c(c(on1....
15 5TI5 ic50 = 41 uM 7CN C16 H13 Br N2 O3 S c1cc(cc(c1....
16 6VUJ ic50 = 35.2 uM RLY C23 H30 N2 O5 S CCN(CC)S(=....
17 6X7B ic50 = 27 nM ZVP C26 H24 N4 O5 S c1cc(cnc1)....
18 4O7C ic50 = 10 uM 2RK C22 H23 N5 O C1CNCCC1C2....
19 4IOQ - BAQ C4 H7 N O C1CC(=O)NC....
20 4HXK - 1AJ C11 H11 N3 O S c1csc2c1CN....
21 6S6K Kd = 0.18 uM KXK C24 H31 N3 O5 S Cc1c2c(c([....
22 2YEL ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
23 6RWJ Kd = 6.41 uM KLK C12 H16 N2 O2 Cc1c2c(c([....
24 6SA2 Kd = 0.08 uM L25 C22 H27 N3 O6 S Cc1c2c(c([....
25 6XV7 - O2Q C14 H13 F2 N5 Cc1nnc2n1n....
26 4BW4 ic50 = 631 nM 9B6 C22 H16 F3 N5 O4 Cc1c(c(on1....
27 4O72 ic50 = 1 uM 2R4 C25 H19 N O3 S c1ccc2c(c1....
28 5F63 Kd = 12 nM 5W2 C28 H35 Cl F N7 O3 S Cc1cnc(nc1....
29 5HLS ic50 = 0.039 uM 62G C20 H16 Cl N3 O2 Cc1c-2c(on....
30 4HBW ic50 = 4.8 uM 14Z C11 H15 N3 O3 S CCNS(=O)(=....
31 4OGI Kd = 37 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
32 6WW8 - YR0 C31 H32 N6 O4 S CN(C)C(=O)....
33 5TI7 ic50 = 11 uM 7CQ C17 H19 Br N2 O4 S COc1ccc(cc....
34 4J0S ic50 = 0.382 uM 1H3 C18 H17 N O3 Cc1c(c(on1....
35 6Q3Y Kd = 54 nM HG5 C30 H38 N6 O2 CC[C@@H]1C....
36 6SAJ Kd = 0.05 uM L2Z C23 H27 N3 O6 S Cc1c2c(c([....
37 4F3I Kd = 36.1 nM 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
38 4QZS Kd = 89 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
39 6AFR ic50 = 70 nM 9E3 C13 H10 F N3 O c1cc2c(ccc....
40 4WIV Kd = 550 nM 3P2 C21 H23 N5 O Cc1c(c(on1....
41 6VUF ic50 = 147 uM RLV C14 H20 N2 O3 S CCCNS(=O)(....
42 3P5O Kd = 55.2 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
43 4UIX ic50 = 0.00000001 M TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
44 4HXS ic50 = 4.1 uM 1A3 C16 H14 N2 O3 S2 c1ccc(cc1)....
45 5HM0 ic50 = 0.44 uM 62V C18 H13 Cl N2 O Cc1c-2c(on....
46 5DLX Kd = 2 uM 5D2 C25 H33 Cl N8 O Cc1nnc2n1n....
47 5TI2 ic50 = 24 uM 7CJ C16 H15 F N2 O3 S c1cc(cc(c1....
48 5D3H Kd = 7.9 uM 57G C20 H27 N3 O6 S CCc1c(c([n....
49 6E4A Kd = 44 nM HRY C29 H34 Cl N7 O CN1C=C(C=C....
50 4MEP ic50 = 4.7 uM 24Y C19 H14 Cl N5 O Cc1cccnc1n....
51 4YH4 ic50 = 26 uM Y81 C20 H15 N3 O2 c1ccc(cc1)....
52 5D3N Kd = 9.2 uM L40 C18 H23 N3 O4 S CCc1c(c([n....
53 6C7R Kd = 2.2 nM EO4 C24 H25 N7 O2 Cc1c(c(on1....
54 6WGX ic50 = 0.15 uM U0D C31 H36 F3 N7 Cc1cc(cc(c....
55 6HOV - FER C10 H10 O4 COc1cc(ccc....
56 5D26 Kd = 0.81 uM L28 C19 H26 N4 O5 S CCc1c(c([n....
57 3MUK Kd = 380 uM ALA THR PRK ALA ALA ARG LYS SER n/a n/a
58 4J3I Kd = 8.93 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
59 6X7D ic50 = 388 nM UT4 C19 H18 N2 O4 S c1cc2c(cc1....
60 4QB3 Kd = 3.4 uM 30M C17 H21 N3 O2 CC(=O)NCCC....
61 4LZS Kd = 16 uM L46 C11 H16 N2 O2 CCc1c(c([n....
62 6HDQ ic50 = 5.01 uM FZE C30 H37 F2 N5 O Cc1cc(cnc1....
63 4O71 ic50 = 18 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
64 4CFL Kd = 1.33 uM 8DQ C19 H18 N2 O2 c1ccc(cc1)....
65 4C67 - L5S C15 H12 N4 S Cc1nnc2n1-....
66 6V1K - 5SW C20 H23 N3 O3 CN1C=C(c2c....
67 4QR3 ic50 = 1.4 uM BNJ C14 H16 N2 O3 S2 c1cc(cc(c1....
68 4ZC9 - 4MW C38 H37 Cl N8 O7 S Cc1c(sc-2c....
69 4MEO - 25V C18 H16 N2 O2 Cc1cc(c2cc....
70 6UVM Kd = 510 uM QJA C11 H13 N O S2 CC(=O)N1CC....
71 4LRG ic50 = 0.026 uM 1XB C20 H18 Cl N3 O2 S Cc1c(sc-2c....
72 6CKS ic50 = 0.015 uM F5Y C23 H23 N3 O4 S CCS(=O)(=O....
73 6DJC Ki = 232.8 nM CF6 C48 H54 Cl2 N10 O2 S2 Cc1c(sc-2c....
74 5TI3 ic50 = 44 uM 7CG C16 H14 Br2 N2 O3 S c1cc(cc(c1....
75 4HXP - 1A5 C10 H10 N2 O3 c1cc(ccc1C....
76 6PSB ic50 = 24 uM Y18 C17 H19 N3 O2 CN1C[C@H](....
77 6CD4 ic50 = 5.14 uM EX1 C33 H42 N8 O3 CC(C)N1c2c....
78 4O7E ic50 = 5.7 uM 2RN C20 H15 N3 O c1ccc(cc1)....
79 4O74 ic50 = 0.025 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
80 4BW2 ic50 = 6.31 uM UTH C24 H24 N4 O3 Cc1c(c(on1....
81 5CS8 ic50 = 2.29 uM EB8 C21 H18 N2 O5 S CCN1c2ccc(....
82 3U5J Kd = 2.46 uM 08H C17 H13 Cl N4 Cc1nnc2n1-....
83 5EIS Kd = 1.8 uM 5OU C14 H13 Cl N4 O2 CCn1cnc2c1....
84 6FO5 Kd = 0.19 uM DZH C25 H26 N6 O5 S CCn1cnc2c1....
85 6V1L Kd = 418 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
86 3U5L Kd = 0.64 uM 08K C17 H14 Cl N5 Cc1nnc2n1-....
87 4QR4 ic50 = 0.25 uM BNK C14 H15 Cl N2 O3 S2 c1cc(c(cc1....
88 4O7A ic50 = 19 uM 2RF C16 H10 Cl2 N2 O3 c1cc(cc(c1....
89 5F61 Kd = 35 nM 5W0 C26 H34 F N7 O2 S Cc1cnc(nc1....
90 4HXN - 1A7 C9 H6 F N O S c1ccc(c(c1....
91 6DL2 Ki = 33 nM GUJ C17 H17 N3 O S Cc1c(c2c(s....
92 5Z5U - 96U C12 H10 N4 O2 c1cn(cn1)c....
93 5TI4 ic50 = 26 uM 7CM C16 H14 Cl F N2 O3 S c1cc(cc(c1....
94 5Y8C ic50 = 0.16 uM 8P9 C16 H15 Cl N2 O5 S Cc1c2cc(c(....
95 4NUD Ki < 0.0845 uM NUD C18 H17 N5 O3 S Cc1cc(c(cc....
96 4O7B ic50 = 20 uM 2RJ C26 H26 F N5 O Cc1cccc(c1....
97 5CPE ic50 = 0.45 uM EB2 C20 H24 N2 O3 S CCN1c2ccc(....
98 5MLI ic50 = 130 uM 82I C6 H8 Cl N3 O CNC1=C(C(=....
99 5DW2 Kd = 1.44 uM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
100 5D3P Kd = 7.4 uM 57E C19 H21 N3 O4 S CCc1c(c([n....
101 4PCE ic50 = 7 uM 2N0 C17 H19 N O CCc1cc2c(n....
102 5D25 Kd = 0.46 uM 56M C19 H25 N3 O5 S CCN(CC)S(=....
103 5DLZ Kd = 1.8 uM 5D1 C28 H35 N3 O3 Cc1cccc(c1....
104 5Y8W ic50 = 0.23 uM 8PU C15 H13 Br N2 O5 S Cc1c2cc(c(....
105 4J0R ic50 = 0.386 uM 1H2 C18 H17 N O3 Cc1c(c(on1....
106 6MH7 ic50 = 1.3 uM JQY C26 H27 F N6 Cc1ccc(cc1....
107 5F60 Kd = 43 nM 5VZ C26 H34 Cl N7 O2 S Cc1cnc(nc1....
108 5Z5V ic50 = 287 nM 96X C15 H14 N4 O2 CC(=O)Nc1c....
109 4HXO - 1A6 C11 H10 N4 O S Cc1cc(on1)....
110 5CRM ic50 = 1.09 uM EB5 C15 H16 N2 O3 S CCNS(=O)(=....
111 6YQN ic50 = 0.72 uM P8T C32 H28 Cl N7 O2 S Cc1c(sc-2c....
112 5CQT Kd = 0.124 uM EB3 C19 H22 N2 O3 S CCN1c2ccc(....
113 5KHM Ki = 5.012 nM XNH C25 H33 N7 O3 C[C@@H]1C(....
114 6XV3 - O2B C28 H33 N9 O Cc1nnc2n1c....
115 4Z1S ic50 = 0.79 uM 559 C23 H21 Cl N6 Cc1nnc2n1-....
116 4MR3 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
117 5MKZ ic50 = 20 uM RNK C11 H12 Cl N3 O S Cc1ccsc1CN....
118 5ULA Ki = 77 nM 5MJ C20 H19 Cl N2 O3 CC1=C(CCC1....
119 4O78 ic50 = 4.6 uM SAV C21 H22 N6 O3 Cc1c2ccc(c....
120 6XVC - O32 C22 H21 N5 O2 Cc1nnc2n1c....
121 4OGJ Kd = 164 nM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
122 5A85 ic50 = 5.01 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
123 5TI6 ic50 = 21 uM 7CO C16 H14 F2 N2 O3 S c1cc(cc(c1....
124 6MAU - JBS C30 H32 N6 O3 Cc1c(c(on1....
125 6S4B Kd = 0.14 uM KUH C22 H29 N3 O5 S CCN(CC)S(=....
126 6Q3Z Kd = 44 nM HG8 C29 H38 N6 O2 S CC[C@@H]1C....
127 6V0U Kd = 392 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
128 6VUC ic50 = 144 uM RLS C16 H22 N2 O3 S CN1C[C@H](....
129 4MR4 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
130 4QR5 ic50 = 0.06 uM BNM C18 H21 N3 O4 S2 c1c(cc(cc1....
131 4MEQ - 25O C12 H11 N5 Cc1cc(n2c(....
132 4O77 ic50 = 2.5 uM 2RE C20 H14 F N3 O c1cc(ccc1c....
133 6XUZ - O1W C24 H33 N9 O2 Cc1nnc2n1c....
134 5EI4 ic50 = 26.4 uM 5NV C17 H17 Cl N8 O2 S CCn1c(nc2c....
135 5CY9 Kd = 0.218 uM E0A C17 H20 N2 O3 S CCCCS(=O)(....
136 6MH1 ic50 = 1.7 uM JQP C26 H27 F N6 Cc1cc(cc(c....
137 5CRZ ic50 = 0.45 uM EB7 C19 H14 Cl F N2 O3 S CCN1c2ccc(....
138 5Y93 ic50 = 2.27 uM 8Q9 C23 H27 Br N4 O7 S Cc1c2cc(c(....
139 5AD2 Kd = 63 nM ETU C24 H30 Cl N7 O2 C[C@@H]1C(....
140 4E96 ic50 = 0.22 uM 0NS C16 H17 N3 O4 S CN1Cc2cc(c....
141 5D0C Kd = 2.34 uM E0B C21 H25 N3 O4 S CCN1c2ccc(....
142 4O7F ic50 = 13 uM 2RQ C25 H24 F N5 O2 COc1ccccc1....
143 5CP5 Kd = 1.234 uM EB0 C19 H15 F N2 O3 S CCN1c2ccc(....
144 4CFK Kd = 1.83 uM LY2 C19 H17 N O3 c1ccc(cc1)....
145 5D3R - 57C C23 H31 N3 O4 S CCCc1c(c([....
146 4NUC Ki = 0.91 uM 435 C19 H18 N4 O3 S Cc1cc(cc(c....
147 4HXL ic50 = 2.2 uM 1A9 C22 H25 N3 O4 S3 c1cc(sc1)S....
148 6CIY ic50 = 0.41 uM F3J C34 H42 N8 O3 CN1CCN(CC1....
149 5D3L Kd = 0.88 uM 57F C21 H29 N3 O5 S CCc1c(c([n....
150 4A9L - P9L C14 H19 N3 O4 S CN1Cc2cc(c....
151 4XYA Kd = 1370 nM 43S C13 H8 Br N5 O c1coc2c1cc....
152 4C66 - H4C C17 H16 Cl N4 S CCc1cc2c(s....
153 6UWU ic50 ~ 70 nM QKP C27 H34 N2 O6 Cc1cc(cc(c....
154 4O76 ic50 = 0.13 uM 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
155 5LJ2 ic50 = 10 uM 6XW C25 H32 N6 O4 S CC1=Cc2c(c....
156 6CD5 - R4L C35 H44 N8 O3 CN1CCN(CC1....
157 5I80 Kd = 62 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
158 4O75 ic50 = 21 uM 2RC C23 H26 F N6 O9 P CC1(C(=O)N....
159 5NNF - PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU n/a n/a
160 3ZYU ic50 = 0.1 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
161 4Z1Q ic50 = 0.015 uM 558 C23 H21 Cl N6 Cc1nnc2n1-....
162 6SA3 Kd = 0.42 uM L2N C23 H30 N4 O5 S Cc1c2c(c([....
163 5IGK Kd = 41.8 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
164 5Y1Y ic50 = 0.98 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
165 5Z5T - 96R C12 H10 N4 O c1cc2c(cc(....
166 6V1U - QMG C20 H19 N3 O2 Cc1ccc(cc1....
167 5KDH Ki = 0.37 uM 6RX C18 H17 N3 O4 CCN1C2=C([....
168 4PS5 ic50 = 0.29 uM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
169 5D24 Kd = 5.8 uM L26 C18 H21 N3 O4 CCc1c(c([n....
170 5ACY Kd = 6.4 nM 9S3 C30 H35 N3 O C[C@H]1C[C....
171 5HCL ic50 = 6 mM 5Y9 C4 H9 N O CC(=O)N(C)....
172 5COI ic50 = 2.58 uM 55K C20 H22 N2 O5 S CCN1c2ccc(....
173 6UWX Kd = 290 uM QKD C12 H17 N O2 S2 CCOC(=O)N1....
174 5Y8Y Kd = 82 nM 8PX C16 H15 Br N2 O5 S Cc1c2cc(c(....
175 4HXM ic50 = 0.79 uM 1A8 C17 H17 N3 O4 S3 CCCC(=O)Nc....
176 5F62 Kd = 6.8 nM 5W1 C26 H33 Cl F N7 O2 S Cc1cnc(nc1....
177 5D3S Kd = 1.3 uM 579 C20 H24 F N3 O5 S CCc1c(c([n....
178 6YQP ic50 = 1.35 uM P8N C29 H27 Cl N6 O3 S Cc1c(sc-2c....
179 6AJX Kd = 9.1 uM HCC C15 H12 O4 c1cc(ccc1C....
180 4LYW Kd = 237 nM 21Q C20 H27 N3 O5 S CCc1c(c([n....
181 4HBV ic50 = 23 uM 15E C9 H9 Br N2 O CN1Cc2cc(c....
182 5LUU Kd = 8.63 uM 77X C15 H17 N3 O CCC(=O)N1C....
183 4YH3 ic50 = 26 uM Y80 C24 H20 N2 O3 COc1ccc(cc....
184 6AJV Kd = 9.1 uM HCC C15 H12 O4 c1cc(ccc1C....
185 6CZV ic50 = 0.23 uM FOY C17 H16 N2 O2 Cc1c(c(on1....
186 4X2I ic50 = 0.35 uM 3X0 C18 H17 Cl N4 Cc1nnc2n1-....
187 6CJ1 ic50 = 6.31 uM FND C34 H44 N8 O3 CC[C@H](C)....
188 5F5Z Kd = 86 nM 5VY C26 H35 N7 O2 S Cc1cnc(nc1....
189 6UVJ Kd = 20 uM QJ1 C11 H15 N O2 S2 COC(=O)N1C....
190 6FNX ic50 = 12.6 uM DYZ C14 H14 N4 O2 CCn1cnc2c1....
191 4HBY ic50 = 4.4 uM 13F C15 H15 N3 O3 S CN1Cc2cc(c....
192 5D3J Kd = 5.7 uM L33 C20 H27 N3 O4 S CCc1c(c([n....
193 6AJY Kd = 5.3 uM A0R C16 H14 O4 COc1ccccc1....
194 3MUL - GLY GLY BTK ALA PRO ARG LYS GLN n/a n/a
195 4LR6 ic50 = 33 uM 1XA C10 H10 N2 O Cc1c(c(on1....
196 5AD3 Kd = 7.9 nM K6K C26 H30 N10 O3 CN(CCOc1cc....
197 4PCI ic50 = 7.5 uM 2NJ C16 H16 N2 O CN1c2ccccc....
198 5D3T Kd = 12 uM 56Y C19 H23 N3 O3 CCc1c(c([n....
199 6SAH Kd = 0.26 uM L2W C23 H29 N3 O5 S Cc1c2c(c([....
200 5LJ1 ic50 > 0.0000316 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
201 4O70 ic50 = 19 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
202 4XY9 Kd = 4651 nM 43U C12 H10 Br N5 O COc1ccc(cc....
203 3MXF - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
204 5CFW Kd = 0.78 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
205 5A5S ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
206 4UIY ic50 = 0.00000001 M 5V2 C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
207 6PS9 ic50 = 79 uM Y17 C18 H21 N3 O2 CN1C[C@@H]....
208 4LZR Kd = 20 uM LOC C22 H25 N O6 CC(=O)N[C@....
209 6PRT ic50 = 2120 uM OWA C8 H13 N O3 CN1C[C@H](....
210 4BW1 ic50 = 1.26 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
211 6YQO ic50 = 4.53 uM P8Q C33 H36 Cl N7 O4 S Cc1c(sc-2c....
212 4MEN - 25K C15 H17 N5 Cc1ccc(cc1....
213 6CIS ic50 = 0.3 uM X26 C37 H48 N8 O3 CC(C)Oc1cc....
214 6CKR ic50 = 0.05 uM F5V C21 H20 N4 O3 S Cn1cc(cn1)....
215 4UIZ ic50 = 0.00001995 M N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
216 5KJ0 ic50 = 130 nM 6TB C29 H41 N7 O3 CC[C@@H]1C....
217 4KV1 - THR PHE ALY SER ILE MET LYS n/a n/a
218 5EGU Kd = 1.4 uM 5NQ C23 H32 N8 O2 S CCCCc1c(nc....
219 5Y8Z ic50 = 0.62 uM 8Q3 C16 H15 Br N2 O4 S Cc1cc2c(cc....
220 6VUB ic50 = 629 uM RLG C11 H13 N O CN1C[C@H](....
221 4BW3 ic50 = 501 nM 9BM C25 H26 N4 O4 Cc1c(c(on1....
222 3U5K - 08J C18 H13 Cl F N3 Cc1ncc2n1-....
223 4FLP Kd = 190.1 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
224 4KCX Kd = 37 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
225 4A9I - P9I C15 H13 N2 O C/C(=C/1C=....
226 4UYH ic50 = 0.00000001 M 9S3 C30 H35 N3 O C[C@H]1C[C....
227 4A9H - TVP C12 H15 N O C[C@H]1CCc....
228 4A9F - MB3 C5 H9 N O CN1CCCC1=O
229 4ALG ic50 = 0.5 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
230 2YEK ic50 = 32.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
231 2YDW Kd = 46 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
232 4A9J - TYL C8 H9 N O2 CC(=O)Nc1c....
233 4A9M ic50 = 0.5 uM P9M C17 H22 N2 O3 S Cc1ccc(cc1....
234 4ALH - A9P C11 H11 N O Cc1c(c(on1....
235 4A9E - 3PF C9 H10 N2 O CN1Cc2cccc....
236 4A9O - A9O C12 H13 N O CCc1c(c(no....
237 4AKN ic50 = 0.79 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
238 4A9N ic50 = 1.5 uM A9N C15 H16 N2 O3 S Cc1ccc(cc1....
239 4BJX ic50 = 22 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
240 4UYD ic50 = 79.4 uM V1T C10 H11 N3 O2 CN1c2ccc(c....
241 6MO8 - JWD C19 H17 N3 O2 Cc1c(c(on1....
242 6ONY - HWV C28 H30 F N3 O4 CCNC(=O)c1....
243 6JKE - BUX C13 H6 Cl2 N2 O4 c1cc(cc(c1....
244 6MO7 - JWA C19 H25 N3 O4 S Cc1ccc(cc1....
245 6MO9 - JVY C19 H21 N3 O3 S Cc1c(c(on1....
246 3AQA - BYH C17 H16 N4 S2 CN1c2ccccc....
247 6K05 Ki = 95.5 nM CQF C22 H21 Cl N6 Cc1nnc2n1-....
248 5WUU ic50 = 0.81 uM 7UU C18 H18 N2 O3 S CN(CCCNC1=....
249 6VIZ Ki = 120 nM QYY C27 H29 N3 O5 S CCNC(=O)c1....
250 6VIW Ki = 21.6 nM QYV C24 H21 F2 N3 O5 S CCNC(=O)c1....
251 5VOM ic50 = 0.79 uM 9GY C24 H23 N3 O4 C[C@H]1CN(....
50% Homology Family (389)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6JJ3 ic50 = 100 nM BS6 C23 H25 N5 O4 S CN1CCN(CC1....
2 6P05 ic50 = 5.9 nM YF2 C30 H28 N6 O3 S CCS(=O)(=O....
3 4IOO - BAE C6 H13 N O CC(C)(C)C(....
4 5I88 Kd = 250 nM 69G C20 H21 N3 O2 C/C=C/CN1C....
5 5DX4 Kd = 0.137 uM E0C C20 H17 Br N2 O4 S CCN1c2ccc(....
6 6JJB ic50 = 49.5 nM BT0 C19 H16 N2 O4 S CN1c2ccc(c....
7 3JVK Kd = 118 uM GLY GLY ALY ALA PRO ARG LYS GLN n/a n/a
8 4HBX ic50 = 1.9 uM 14X C13 H17 N3 O3 S CN1Cc2cc(c....
9 4NUE Ki = 0.15 uM NUE C19 H19 N5 O3 S Cc1cc(c(c(....
10 6SB8 Kd = 0.07 uM L45 C21 H27 N3 O5 S CCN(CC)S(=....
11 5Y94 Kd = 164 nM 8QC C16 H16 Br N3 O4 S Cc1c2cc(c(....
12 6DMJ - 53W C27 H32 N4 O3 Cc1c(c(on1....
13 4HXR ic50 = 4.1 uM 1A4 C13 H10 N2 O3 S3 c1cc(cc(c1....
14 6DML - 9BM C25 H26 N4 O4 Cc1c(c(on1....
15 5TI5 ic50 = 41 uM 7CN C16 H13 Br N2 O3 S c1cc(cc(c1....
16 6VUJ ic50 = 35.2 uM RLY C23 H30 N2 O5 S CCN(CC)S(=....
17 6X7B ic50 = 27 nM ZVP C26 H24 N4 O5 S c1cc(cnc1)....
18 4O7C ic50 = 10 uM 2RK C22 H23 N5 O C1CNCCC1C2....
19 4IOQ - BAQ C4 H7 N O C1CC(=O)NC....
20 4HXK - 1AJ C11 H11 N3 O S c1csc2c1CN....
21 6S6K Kd = 0.18 uM KXK C24 H31 N3 O5 S Cc1c2c(c([....
22 2YEL ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
23 6RWJ Kd = 6.41 uM KLK C12 H16 N2 O2 Cc1c2c(c([....
24 6SA2 Kd = 0.08 uM L25 C22 H27 N3 O6 S Cc1c2c(c([....
25 6XV7 - O2Q C14 H13 F2 N5 Cc1nnc2n1n....
26 4BW4 ic50 = 631 nM 9B6 C22 H16 F3 N5 O4 Cc1c(c(on1....
27 4O72 ic50 = 1 uM 2R4 C25 H19 N O3 S c1ccc2c(c1....
28 5F63 Kd = 12 nM 5W2 C28 H35 Cl F N7 O3 S Cc1cnc(nc1....
29 5HLS ic50 = 0.039 uM 62G C20 H16 Cl N3 O2 Cc1c-2c(on....
30 4HBW ic50 = 4.8 uM 14Z C11 H15 N3 O3 S CCNS(=O)(=....
31 4OGI Kd = 37 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
32 6WW8 - YR0 C31 H32 N6 O4 S CN(C)C(=O)....
33 5TI7 ic50 = 11 uM 7CQ C17 H19 Br N2 O4 S COc1ccc(cc....
34 4J0S ic50 = 0.382 uM 1H3 C18 H17 N O3 Cc1c(c(on1....
35 6Q3Y Kd = 54 nM HG5 C30 H38 N6 O2 CC[C@@H]1C....
36 6SAJ Kd = 0.05 uM L2Z C23 H27 N3 O6 S Cc1c2c(c([....
37 4F3I Kd = 36.1 nM 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
38 4QZS Kd = 89 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
39 6AFR ic50 = 70 nM 9E3 C13 H10 F N3 O c1cc2c(ccc....
40 4WIV Kd = 550 nM 3P2 C21 H23 N5 O Cc1c(c(on1....
41 6VUF ic50 = 147 uM RLV C14 H20 N2 O3 S CCCNS(=O)(....
42 3P5O Kd = 55.2 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
43 4UIX ic50 = 0.00000001 M TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
44 4HXS ic50 = 4.1 uM 1A3 C16 H14 N2 O3 S2 c1ccc(cc1)....
45 5HM0 ic50 = 0.44 uM 62V C18 H13 Cl N2 O Cc1c-2c(on....
46 5DLX Kd = 2 uM 5D2 C25 H33 Cl N8 O Cc1nnc2n1n....
47 5TI2 ic50 = 24 uM 7CJ C16 H15 F N2 O3 S c1cc(cc(c1....
48 5D3H Kd = 7.9 uM 57G C20 H27 N3 O6 S CCc1c(c([n....
49 6E4A Kd = 44 nM HRY C29 H34 Cl N7 O CN1C=C(C=C....
50 4MEP ic50 = 4.7 uM 24Y C19 H14 Cl N5 O Cc1cccnc1n....
51 4YH4 ic50 = 26 uM Y81 C20 H15 N3 O2 c1ccc(cc1)....
52 5D3N Kd = 9.2 uM L40 C18 H23 N3 O4 S CCc1c(c([n....
53 6C7R Kd = 2.2 nM EO4 C24 H25 N7 O2 Cc1c(c(on1....
54 6WGX ic50 = 0.15 uM U0D C31 H36 F3 N7 Cc1cc(cc(c....
55 6HOV - FER C10 H10 O4 COc1cc(ccc....
56 5D26 Kd = 0.81 uM L28 C19 H26 N4 O5 S CCc1c(c([n....
57 3MUK Kd = 380 uM ALA THR PRK ALA ALA ARG LYS SER n/a n/a
58 4J3I Kd = 8.93 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
59 6X7D ic50 = 388 nM UT4 C19 H18 N2 O4 S c1cc2c(cc1....
60 4QB3 Kd = 3.4 uM 30M C17 H21 N3 O2 CC(=O)NCCC....
61 4LZS Kd = 16 uM L46 C11 H16 N2 O2 CCc1c(c([n....
62 6HDQ ic50 = 5.01 uM FZE C30 H37 F2 N5 O Cc1cc(cnc1....
63 4O71 ic50 = 18 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
64 4CFL Kd = 1.33 uM 8DQ C19 H18 N2 O2 c1ccc(cc1)....
65 4C67 - L5S C15 H12 N4 S Cc1nnc2n1-....
66 6V1K - 5SW C20 H23 N3 O3 CN1C=C(c2c....
67 4QR3 ic50 = 1.4 uM BNJ C14 H16 N2 O3 S2 c1cc(cc(c1....
68 4ZC9 - 4MW C38 H37 Cl N8 O7 S Cc1c(sc-2c....
69 4MEO - 25V C18 H16 N2 O2 Cc1cc(c2cc....
70 6UVM Kd = 510 uM QJA C11 H13 N O S2 CC(=O)N1CC....
71 4LRG ic50 = 0.026 uM 1XB C20 H18 Cl N3 O2 S Cc1c(sc-2c....
72 6CKS ic50 = 0.015 uM F5Y C23 H23 N3 O4 S CCS(=O)(=O....
73 6DJC Ki = 232.8 nM CF6 C48 H54 Cl2 N10 O2 S2 Cc1c(sc-2c....
74 5TI3 ic50 = 44 uM 7CG C16 H14 Br2 N2 O3 S c1cc(cc(c1....
75 4HXP - 1A5 C10 H10 N2 O3 c1cc(ccc1C....
76 6PSB ic50 = 24 uM Y18 C17 H19 N3 O2 CN1C[C@H](....
77 6CD4 ic50 = 5.14 uM EX1 C33 H42 N8 O3 CC(C)N1c2c....
78 4O7E ic50 = 5.7 uM 2RN C20 H15 N3 O c1ccc(cc1)....
79 4O74 ic50 = 0.025 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
80 4BW2 ic50 = 6.31 uM UTH C24 H24 N4 O3 Cc1c(c(on1....
81 5CS8 ic50 = 2.29 uM EB8 C21 H18 N2 O5 S CCN1c2ccc(....
82 3U5J Kd = 2.46 uM 08H C17 H13 Cl N4 Cc1nnc2n1-....
83 5EIS Kd = 1.8 uM 5OU C14 H13 Cl N4 O2 CCn1cnc2c1....
84 6FO5 Kd = 0.19 uM DZH C25 H26 N6 O5 S CCn1cnc2c1....
85 6V1L Kd = 418 nM 5U6 C20 H23 N3 O3 CN1C=C(c2c....
86 3U5L Kd = 0.64 uM 08K C17 H14 Cl N5 Cc1nnc2n1-....
87 4QR4 ic50 = 0.25 uM BNK C14 H15 Cl N2 O3 S2 c1cc(c(cc1....
88 4O7A ic50 = 19 uM 2RF C16 H10 Cl2 N2 O3 c1cc(cc(c1....
89 5F61 Kd = 35 nM 5W0 C26 H34 F N7 O2 S Cc1cnc(nc1....
90 4HXN - 1A7 C9 H6 F N O S c1ccc(c(c1....
91 6DL2 Ki = 33 nM GUJ C17 H17 N3 O S Cc1c(c2c(s....
92 5Z5U - 96U C12 H10 N4 O2 c1cn(cn1)c....
93 5TI4 ic50 = 26 uM 7CM C16 H14 Cl F N2 O3 S c1cc(cc(c1....
94 5Y8C ic50 = 0.16 uM 8P9 C16 H15 Cl N2 O5 S Cc1c2cc(c(....
95 4NUD Ki < 0.0845 uM NUD C18 H17 N5 O3 S Cc1cc(c(cc....
96 4O7B ic50 = 20 uM 2RJ C26 H26 F N5 O Cc1cccc(c1....
97 5CPE ic50 = 0.45 uM EB2 C20 H24 N2 O3 S CCN1c2ccc(....
98 5MLI ic50 = 130 uM 82I C6 H8 Cl N3 O CNC1=C(C(=....
99 5DW2 Kd = 1.44 uM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
100 5D3P Kd = 7.4 uM 57E C19 H21 N3 O4 S CCc1c(c([n....
101 4PCE ic50 = 7 uM 2N0 C17 H19 N O CCc1cc2c(n....
102 5D25 Kd = 0.46 uM 56M C19 H25 N3 O5 S CCN(CC)S(=....
103 5DLZ Kd = 1.8 uM 5D1 C28 H35 N3 O3 Cc1cccc(c1....
104 5Y8W ic50 = 0.23 uM 8PU C15 H13 Br N2 O5 S Cc1c2cc(c(....
105 4J0R ic50 = 0.386 uM 1H2 C18 H17 N O3 Cc1c(c(on1....
106 6MH7 ic50 = 1.3 uM JQY C26 H27 F N6 Cc1ccc(cc1....
107 5F60 Kd = 43 nM 5VZ C26 H34 Cl N7 O2 S Cc1cnc(nc1....
108 5Z5V ic50 = 287 nM 96X C15 H14 N4 O2 CC(=O)Nc1c....
109 4HXO - 1A6 C11 H10 N4 O S Cc1cc(on1)....
110 5CRM ic50 = 1.09 uM EB5 C15 H16 N2 O3 S CCNS(=O)(=....
111 6YQN ic50 = 0.72 uM P8T C32 H28 Cl N7 O2 S Cc1c(sc-2c....
112 5CQT Kd = 0.124 uM EB3 C19 H22 N2 O3 S CCN1c2ccc(....
113 5KHM Ki = 5.012 nM XNH C25 H33 N7 O3 C[C@@H]1C(....
114 6XV3 - O2B C28 H33 N9 O Cc1nnc2n1c....
115 4Z1S ic50 = 0.79 uM 559 C23 H21 Cl N6 Cc1nnc2n1-....
116 4MR3 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
117 5MKZ ic50 = 20 uM RNK C11 H12 Cl N3 O S Cc1ccsc1CN....
118 5ULA Ki = 77 nM 5MJ C20 H19 Cl N2 O3 CC1=C(CCC1....
119 4O78 ic50 = 4.6 uM SAV C21 H22 N6 O3 Cc1c2ccc(c....
120 6XVC - O32 C22 H21 N5 O2 Cc1nnc2n1c....
121 4OGJ Kd = 164 nM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
122 5A85 ic50 = 5.01 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
123 5TI6 ic50 = 21 uM 7CO C16 H14 F2 N2 O3 S c1cc(cc(c1....
124 6MAU - JBS C30 H32 N6 O3 Cc1c(c(on1....
125 6S4B Kd = 0.14 uM KUH C22 H29 N3 O5 S CCN(CC)S(=....
126 6Q3Z Kd = 44 nM HG8 C29 H38 N6 O2 S CC[C@@H]1C....
127 6V0U Kd = 392 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
128 6VUC ic50 = 144 uM RLS C16 H22 N2 O3 S CN1C[C@H](....
129 4MR4 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
130 4QR5 ic50 = 0.06 uM BNM C18 H21 N3 O4 S2 c1c(cc(cc1....
131 4MEQ - 25O C12 H11 N5 Cc1cc(n2c(....
132 4O77 ic50 = 2.5 uM 2RE C20 H14 F N3 O c1cc(ccc1c....
133 6XUZ - O1W C24 H33 N9 O2 Cc1nnc2n1c....
134 5EI4 ic50 = 26.4 uM 5NV C17 H17 Cl N8 O2 S CCn1c(nc2c....
135 5CY9 Kd = 0.218 uM E0A C17 H20 N2 O3 S CCCCS(=O)(....
136 6MH1 ic50 = 1.7 uM JQP C26 H27 F N6 Cc1cc(cc(c....
137 5CRZ ic50 = 0.45 uM EB7 C19 H14 Cl F N2 O3 S CCN1c2ccc(....
138 5Y93 ic50 = 2.27 uM 8Q9 C23 H27 Br N4 O7 S Cc1c2cc(c(....
139 5AD2 Kd = 63 nM ETU C24 H30 Cl N7 O2 C[C@@H]1C(....
140 4E96 ic50 = 0.22 uM 0NS C16 H17 N3 O4 S CN1Cc2cc(c....
141 5D0C Kd = 2.34 uM E0B C21 H25 N3 O4 S CCN1c2ccc(....
142 4O7F ic50 = 13 uM 2RQ C25 H24 F N5 O2 COc1ccccc1....
143 5CP5 Kd = 1.234 uM EB0 C19 H15 F N2 O3 S CCN1c2ccc(....
144 4CFK Kd = 1.83 uM LY2 C19 H17 N O3 c1ccc(cc1)....
145 5D3R - 57C C23 H31 N3 O4 S CCCc1c(c([....
146 4NUC Ki = 0.91 uM 435 C19 H18 N4 O3 S Cc1cc(cc(c....
147 4HXL ic50 = 2.2 uM 1A9 C22 H25 N3 O4 S3 c1cc(sc1)S....
148 6CIY ic50 = 0.41 uM F3J C34 H42 N8 O3 CN1CCN(CC1....
149 5D3L Kd = 0.88 uM 57F C21 H29 N3 O5 S CCc1c(c([n....
150 4A9L - P9L C14 H19 N3 O4 S CN1Cc2cc(c....
151 4XYA Kd = 1370 nM 43S C13 H8 Br N5 O c1coc2c1cc....
152 4C66 - H4C C17 H16 Cl N4 S CCc1cc2c(s....
153 6UWU ic50 ~ 70 nM QKP C27 H34 N2 O6 Cc1cc(cc(c....
154 4O76 ic50 = 0.13 uM 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
155 5LJ2 ic50 = 10 uM 6XW C25 H32 N6 O4 S CC1=Cc2c(c....
156 6CD5 - R4L C35 H44 N8 O3 CN1CCN(CC1....
157 5I80 Kd = 62 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
158 4O75 ic50 = 21 uM 2RC C23 H26 F N6 O9 P CC1(C(=O)N....
159 5NNF - PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU n/a n/a
160 3ZYU ic50 = 0.1 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
161 4Z1Q ic50 = 0.015 uM 558 C23 H21 Cl N6 Cc1nnc2n1-....
162 6SA3 Kd = 0.42 uM L2N C23 H30 N4 O5 S Cc1c2c(c([....
163 5IGK Kd = 41.8 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
164 5Y1Y ic50 = 0.98 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
165 5Z5T - 96R C12 H10 N4 O c1cc2c(cc(....
166 6V1U - QMG C20 H19 N3 O2 Cc1ccc(cc1....
167 5KDH Ki = 0.37 uM 6RX C18 H17 N3 O4 CCN1C2=C([....
168 4PS5 ic50 = 0.29 uM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
169 5D24 Kd = 5.8 uM L26 C18 H21 N3 O4 CCc1c(c([n....
170 5ACY Kd = 6.4 nM 9S3 C30 H35 N3 O C[C@H]1C[C....
171 5HCL ic50 = 6 mM 5Y9 C4 H9 N O CC(=O)N(C)....
172 5COI ic50 = 2.58 uM 55K C20 H22 N2 O5 S CCN1c2ccc(....
173 6UWX Kd = 290 uM QKD C12 H17 N O2 S2 CCOC(=O)N1....
174 5Y8Y Kd = 82 nM 8PX C16 H15 Br N2 O5 S Cc1c2cc(c(....
175 4HXM ic50 = 0.79 uM 1A8 C17 H17 N3 O4 S3 CCCC(=O)Nc....
176 5F62 Kd = 6.8 nM 5W1 C26 H33 Cl F N7 O2 S Cc1cnc(nc1....
177 5D3S Kd = 1.3 uM 579 C20 H24 F N3 O5 S CCc1c(c([n....
178 6YQP ic50 = 1.35 uM P8N C29 H27 Cl N6 O3 S Cc1c(sc-2c....
179 6AJX Kd = 9.1 uM HCC C15 H12 O4 c1cc(ccc1C....
180 4LYW Kd = 237 nM 21Q C20 H27 N3 O5 S CCc1c(c([n....
181 4HBV ic50 = 23 uM 15E C9 H9 Br N2 O CN1Cc2cc(c....
182 5LUU Kd = 8.63 uM 77X C15 H17 N3 O CCC(=O)N1C....
183 4YH3 ic50 = 26 uM Y80 C24 H20 N2 O3 COc1ccc(cc....
184 6AJV Kd = 9.1 uM HCC C15 H12 O4 c1cc(ccc1C....
185 6CZV ic50 = 0.23 uM FOY C17 H16 N2 O2 Cc1c(c(on1....
186 4X2I ic50 = 0.35 uM 3X0 C18 H17 Cl N4 Cc1nnc2n1-....
187 6CJ1 ic50 = 6.31 uM FND C34 H44 N8 O3 CC[C@H](C)....
188 5F5Z Kd = 86 nM 5VY C26 H35 N7 O2 S Cc1cnc(nc1....
189 6UVJ Kd = 20 uM QJ1 C11 H15 N O2 S2 COC(=O)N1C....
190 6FNX ic50 = 12.6 uM DYZ C14 H14 N4 O2 CCn1cnc2c1....
191 4HBY ic50 = 4.4 uM 13F C15 H15 N3 O3 S CN1Cc2cc(c....
192 5D3J Kd = 5.7 uM L33 C20 H27 N3 O4 S CCc1c(c([n....
193 6AJY Kd = 5.3 uM A0R C16 H14 O4 COc1ccccc1....
194 3MUL - GLY GLY BTK ALA PRO ARG LYS GLN n/a n/a
195 4LR6 ic50 = 33 uM 1XA C10 H10 N2 O Cc1c(c(on1....
196 5AD3 Kd = 7.9 nM K6K C26 H30 N10 O3 CN(CCOc1cc....
197 4PCI ic50 = 7.5 uM 2NJ C16 H16 N2 O CN1c2ccccc....
198 5D3T Kd = 12 uM 56Y C19 H23 N3 O3 CCc1c(c([n....
199 6SAH Kd = 0.26 uM L2W C23 H29 N3 O5 S Cc1c2c(c([....
200 5LJ1 ic50 > 0.0000316 M 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
201 4O70 ic50 = 19 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
202 4XY9 Kd = 4651 nM 43U C12 H10 Br N5 O COc1ccc(cc....
203 3MXF - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
204 5CFW Kd = 0.78 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
205 5A5S ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
206 4UIY ic50 = 0.00000001 M 5V2 C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
207 6PS9 ic50 = 79 uM Y17 C18 H21 N3 O2 CN1C[C@@H]....
208 4LZR Kd = 20 uM LOC C22 H25 N O6 CC(=O)N[C@....
209 6PRT ic50 = 2120 uM OWA C8 H13 N O3 CN1C[C@H](....
210 4BW1 ic50 = 1.26 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
211 6YQO ic50 = 4.53 uM P8Q C33 H36 Cl N7 O4 S Cc1c(sc-2c....
212 4MEN - 25K C15 H17 N5 Cc1ccc(cc1....
213 6CIS ic50 = 0.3 uM X26 C37 H48 N8 O3 CC(C)Oc1cc....
214 6CKR ic50 = 0.05 uM F5V C21 H20 N4 O3 S Cn1cc(cn1)....
215 4UIZ ic50 = 0.00001995 M N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
216 5KJ0 ic50 = 130 nM 6TB C29 H41 N7 O3 CC[C@@H]1C....
217 4KV1 - THR PHE ALY SER ILE MET LYS n/a n/a
218 5EGU Kd = 1.4 uM 5NQ C23 H32 N8 O2 S CCCCc1c(nc....
219 5Y8Z ic50 = 0.62 uM 8Q3 C16 H15 Br N2 O4 S Cc1cc2c(cc....
220 6VUB ic50 = 629 uM RLG C11 H13 N O CN1C[C@H](....
221 4BW3 ic50 = 501 nM 9BM C25 H26 N4 O4 Cc1c(c(on1....
222 3U5K - 08J C18 H13 Cl F N3 Cc1ncc2n1-....
223 6FGH - 6RZ C10 H16 N2 O2 S Cc1c(cccn1....
224 6FG6 - D8Q C9 H13 N3 O2 CN1C=C(C=C....
225 6FGG Kd = 17 uM D9B C18 H20 N4 O4 CN1C=C(C=C....
226 5MGJ Kd = 51 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
227 6FGV - D9T C14 H21 N3 O2 CN1C=C(C=C....
228 6FGL ic50 = 24 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
229 5OR8 - JR4 C17 H18 F N3 O3 S Cc1cc2c(cc....
230 5FE0 - ALY C8 H16 N2 O3 CC(=O)NCCC....
231 5LVR Kd = 250 uM 78Y C10 H10 N4 O Cc1c(nn(n1....
232 5FDZ Kd = 6.8 uM 5X0 C21 H24 N2 O5 CNC(=O)c1c....
233 5FE1 - 12Q C10 H9 N O CN1c2ccccc....
234 5FE6 Kd = 6910 uM 5WZ C9 H16 N2 O C1CC1C(=O)....
235 5FE2 - 5WV C9 H9 N O CN1Cc2cccc....
236 5FE7 Kd = 488 uM 5WU C10 H14 N2 O2 Cc1c2c(n(n....
237 5FE8 - 5WT C13 H14 N2 O2 CC1=CC(=O)....
238 5FE4 - 5WY C9 H9 N O3 c1cc(c2c(c....
239 5FE9 Kd = 20.98 uM 5WS C12 H14 N2 O3 S CC1=CC(=O)....
240 5FE5 - 2QC C9 H9 N3 S c1cc(ccc1C....
241 5MKX ic50 = 20 uM 82I C6 H8 Cl N3 O CNC1=C(C(=....
242 5LVQ Kd = 73 uM 2LX C13 H17 N O3 CNC(=O)c1c....
243 5FE3 - 5WX C8 H8 N2 O2 COc1cccc2c....
244 6C7Q - EO1 C25 H23 N7 O2 Cc1c(c(on1....
245 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
246 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
247 5UOO Ki = 1.4 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
248 3QZS Kd = 99 uM LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL n/a n/a
249 3QZT - LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL n/a n/a
250 5U6V ic50 = 21 nM 7WY C22 H19 Cl N6 Cc1c-2n(nn....
251 5O3A - 31P C23 H23 Cl N4 O3 CC[C@H]([C....
252 5DFD - 59E C23 H21 N5 O3 Cc1nnc2n1-....
253 5XHK - LDR C13 H9 N O c1ccc2c(c1....
254 5O3D - 9J5 C23 H23 Cl N4 O3 CC[C@H]([C....
255 6YTM Kd = 65 nM PMW C22 H25 Cl N4 O2 S CC[C@H]([C....
256 6VIY Ki = 1.1 nM QYY C27 H29 N3 O5 S CCNC(=O)c1....
257 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
258 5O3G - 9J8 C25 H26 Cl N5 O2 CCNC(=O)[C....
259 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
260 5O3I - 9HN C27 H29 Cl N4 O3 Cc1nnc2n1-....
261 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
262 5O3B - 9HZ C24 H23 Cl N4 O3 Cc1nnc2n1-....
263 5O3E - 9HW C23 H24 Cl N5 O2 CCNC(=O)[C....
264 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
265 6K04 Ki = 3.1 nM CQF C22 H21 Cl N6 Cc1nnc2n1-....
266 5O39 - 31O C22 H21 Cl N4 O3 Cc1nnc2n1-....
267 5O3H - 9HQ C23 H24 Cl N5 O2 CCNC(=O)[C....
268 5O3C - 9J2 C22 H21 Cl N4 O3 Cc1nnc2n1-....
269 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
270 6MOA Kd = 2.5 nM JW4 C25 H22 N4 O Cc1ccc2c(c....
271 5DW1 ic50 = 0.08 uM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
272 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
273 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
274 5O3F - 9HT C24 H26 Cl N5 O2 CC[C@H]([C....
275 2WP1 - LYS ALA PRO ARG ALY GLN LEU ALA THR LYS n/a n/a
276 4FLP Kd = 190.1 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
277 4KCX Kd = 37 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
278 4A9I - P9I C15 H13 N2 O C/C(=C/1C=....
279 4UYH ic50 = 0.00000001 M 9S3 C30 H35 N3 O C[C@H]1C[C....
280 4A9H - TVP C12 H15 N O C[C@H]1CCc....
281 4A9F - MB3 C5 H9 N O CN1CCCC1=O
282 4ALG ic50 = 0.5 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
283 2YEK ic50 = 32.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
284 2YDW Kd = 46 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
285 4A9J - TYL C8 H9 N O2 CC(=O)Nc1c....
286 4A9M ic50 = 0.5 uM P9M C17 H22 N2 O3 S Cc1ccc(cc1....
287 4ALH - A9P C11 H11 N O Cc1c(c(on1....
288 4A9E - 3PF C9 H10 N2 O CN1Cc2cccc....
289 4A9O - A9O C12 H13 N O CCc1c(c(no....
290 4AKN ic50 = 0.79 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
291 4A9N ic50 = 1.5 uM A9N C15 H16 N2 O3 S Cc1ccc(cc1....
292 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
293 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
294 6VIX Ki = 1.3 nM QYV C24 H21 F2 N3 O5 S CCNC(=O)c1....
295 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
296 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
297 4Z93 Kd = 44.6 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
298 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
299 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
300 5I8B ic50 = 0.11 uM 69F C23 H22 N2 O2 C[C@@H]1CC....
301 5I8G Kd = 0.03 uM 69E C22 H22 N6 O C[C@@H]1CC....
302 5N18 Kd = 2.1 uM 8HZ C21 H19 N3 O Cc1ccc(cc1....
303 5MLJ Ki = 1.4 nM 9ST C17 H21 Br N4 O CN1C[C@H](....
304 6J3P Kd = 105 nM B8O C21 H25 N5 O3 CN1C[C@H](....
305 6AXQ ic50 = 99000 nM C2Y C10 H9 N O2 COC(=O)c1c....
306 5DBM Kd = 0.35 uM 58N C17 H22 N4 O C[C@@H]1CC....
307 5LPM Kd = 2.77 uM 71Y C20 H23 Cl N2 O3 CCc1c(c([n....
308 5NRW - 96N C21 H22 N2 O2 CCc1c(c([n....
309 3P1D - MB3 C5 H9 N O CN1CCCC1=O
310 5LPJ Kd = 10.1 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
311 6FQO ic50 = 0.14 uM E2T C26 H24 N2 O6 CCOc1ccc(c....
312 4TQN Kd = 0.77 uM UL4 C18 H17 N O5 CCOc1ccc(c....
313 6FRF ic50 = 0.04 uM E3T C26 H24 N2 O5 CCOc1ccc(c....
314 5TB6 Kd = 1.53 uM 77X C15 H17 N3 O CCC(=O)N1C....
315 5MQK - QPR C11 H11 N O CC(=O)c1cn....
316 5MQG - F31 C9 H11 N O2 CC(=O)c1cc....
317 5I83 ic50 = 4.1 uM 68Y C18 H20 N2 O2 C[C@@H]1CC....
318 4A9K - TYL C8 H9 N O2 CC(=O)Nc1c....
319 5I86 ic50 = 0.53 uM 69A C18 H19 N3 O2 C[C@@H]1CC....
320 6FR0 ic50 = 0.146 uM E3H C27 H26 N2 O6 CCN1C(=O)C....
321 5NU5 Kd = 0.47 uM 99E C21 H22 N2 O4 CCc1c(c([n....
322 5LPK Kd = 3.06 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
323 5MME Kd = 1.4 uM 8Q6 C20 H21 N O6 CCOc1ccc(c....
324 5I89 ic50 = 0.033 uM 69B C21 H22 N4 O C[C@@H]1CC....
325 5NU3 Kd = 0.23 uM 99E C21 H22 N2 O4 CCc1c(c([n....
326 5OWK - 7MX C9 H10 Cl N O3 CCOC(=O)C1....
327 6AY5 ic50 = 69 nM C3V C22 H20 F2 N4 O S Cn1cc(cn1)....
328 5LPL Kd = 12 uM 71X C20 H23 Cl N2 O3 CCc1c(c([n....
329 6FQU ic50 = 2.2 uM E3B C21 H23 F2 N O2 CCOc1ccc(c....
330 6DMK - 2LL C26 H30 N4 O2 Cc1c(c(on1....
331 5MMG Kd = 0.97 uM UT0 C19 H20 N2 O4 S CCOc1ccc(c....
332 5MPN Kd = 0.085 uM YE5 C17 H16 N4 O2 CCOc1ccc(c....
333 5J0D Kd = 134 nM 6F9 C27 H35 N3 O5 CCC(=O)N1C....
334 6AY3 ic50 = 9.5 nM C3J C24 H23 F2 N5 O CNC(=O)c1c....
335 5MPK Kd = 0.003 uM 0BC C21 H18 N6 O3 S CCOc1ccc(c....
336 5CGP Kd = 0.12 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
337 4BJX ic50 = 22 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
338 4UYD ic50 = 79.4 uM V1T C10 H11 N3 O2 CN1c2ccc(c....
339 4XUB ic50 = 1.07 uM 43D C19 H18 N8 Cc1cn(nn1)....
340 4XUA ic50 = 26 uM 43C C21 H18 N6 Cc1cn(nn1)....
341 5MGF Kd = 54 uM 7MW C9 H11 N O3 CCC(=O)c1c....
342 5E9I - F60 C8 H7 N O c1cc(cc2c1....
343 6FGT - D9T C14 H21 N3 O2 CN1C=C(C=C....
344 4NRB ic50 = 38 uM 2LX C13 H17 N O3 CNC(=O)c1c....
345 6FH6 - D8Q C9 H13 N3 O2 CN1C=C(C=C....
346 5MGG - 7MU C7 H7 Cl N2 O CNC(=O)c1c....
347 5ORB - JR6 C16 H19 N3 O2 S Cn1c(c2c(n....
348 4NRC ic50 = 241 uM 2LY C8 H9 N O3 S CNC(=O)c1c....
349 6FH7 - EN2 C17 H18 F N3 O3 CN1C=C(C=C....
350 5E9K - 5KX C3 H3 Cl N2 c1cnc([nH]....
351 4NRA Kd = 65 uM 2LW C13 H13 Cl N2 O CC(=O)N1CC....
352 5MGE Kd = 87 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
353 4NR9 - ALY C8 H16 N2 O3 CC(=O)NCCC....
354 5E9L - 6AI C7 H7 N3 c1cc2cn[nH....
355 5OR9 ic50 = 88 uM JR5 C18 H21 F N4 O3 S Cn1c(c2c(n....
356 5E74 Kd = 39 uM 5KH C25 H19 F3 N2 O3 Cc1ccc(cc1....
357 5E9M - BAE C6 H13 N O CC(C)(C)C(....
358 6FGU - D9Q C13 H19 N3 O2 CN1C=C(C=C....
359 5DYX - ADE C5 H5 N5 c1[nH]c2c(....
360 5DYU - MZ0 C4 H6 N2 O c1c([nH]cn....
361 5E73 Kd = 23 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
362 7K6R - 9ST C17 H21 Br N4 O CN1C[C@H](....
363 7KDW - WCV C20 H21 N5 O C#CCNc1ncc....
364 7KDZ - WCS C22 H30 N6 O3 S CN(C)CCCOc....
365 7K6S - VYM C13 H16 N2 O c1cc2c(cc1....
366 5A7C ic50 = 0.00018 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
367 5TPX Kd = 280 nM 7H7 C21 H24 N6 Cc1nnc2n1n....
368 6MO8 - JWD C19 H17 N3 O2 Cc1c(c(on1....
369 6ONY - HWV C28 H30 F N3 O4 CCNC(=O)c1....
370 6JKE - BUX C13 H6 Cl2 N2 O4 c1cc(cc(c1....
371 6MO7 - JWA C19 H25 N3 O4 S Cc1ccc(cc1....
372 6MO9 - JVY C19 H21 N3 O3 S Cc1c(c(on1....
373 3AQA - BYH C17 H16 N4 S2 CN1c2ccccc....
374 6K05 Ki = 95.5 nM CQF C22 H21 Cl N6 Cc1nnc2n1-....
375 5WUU ic50 = 0.81 uM 7UU C18 H18 N2 O3 S CN(CCCNC1=....
376 5N17 Kd = 4.8 uM 8FK C19 H18 N2 O3 S CN1c2ccc(c....
377 5N16 Kd = 5 uM 8FN C22 H15 N5 O2 S c1ccc2c(c1....
378 6VIZ Ki = 120 nM QYY C27 H29 N3 O5 S CCNC(=O)c1....
379 6VIW Ki = 21.6 nM QYV C24 H21 F2 N3 O5 S CCNC(=O)c1....
380 5XXH ic50 = 6.8 uM E0D C18 H20 N2 O4 CC(=O)c1cn....
381 5ML0 - P2L C11 H17 Cl N4 O CN1CCC[C@H....
382 5W0L ic50 = 1.1 nM 9UD C27 H32 F2 N6 O2 CC(=O)N1CC....
383 5W0F ic50 = 16 nM 9U7 C25 H30 N6 O2 CC(=O)N1CC....
384 5W0E ic50 = 0.94 nM 9U4 C27 H33 F2 N7 O2 CNC(=O)N1C....
385 5W0Q ic50 = 18 uM 9UG C12 H16 N2 O2 Cc1ccc2c(c....
386 5W0I ic50 = 1.4 nM 9UA C26 H30 F2 N6 O2 CC(=O)N1CC....
387 5VOM ic50 = 0.79 uM 9GY C24 H23 N3 O4 C[C@H]1CN(....
388 2RI7 - ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
389 6J3O Kd = 2.4 uM B4L C13 H19 N5 O CN1CCC[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A9O; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A9O 1 1
2 A9P 0.5 0.870968
Similar Ligands (3D)
Ligand no: 1; Ligand: A9O; Similar ligands found: 306
No: Ligand Similarity coefficient
1 BCK 0.9827
2 1XA 0.9823
3 1FF 0.9750
4 F69 0.9677
5 GVG 0.9477
6 B2Y 0.9477
7 SQ7 0.9457
8 SQ4 0.9451
9 DC5 0.9450
10 JF6 0.9436
11 6J9 0.9430
12 NCT 0.9408
13 1Z8 0.9395
14 MOK 0.9361
15 MPK 0.9344
16 AY4 0.9307
17 49O 0.9305
18 M4B 0.9298
19 0F9 0.9297
20 ONR 0.9290
21 1Z6 0.9288
22 JRB 0.9285
23 K3Y 0.9285
24 61O 0.9276
25 60Q 0.9272
26 6XI 0.9271
27 L13 0.9226
28 M1Z 0.9221
29 KTJ 0.9216
30 TT4 0.9216
31 1WC 0.9212
32 XDK 0.9205
33 AM1 0.9201
34 HNH 0.9197
35 2D3 0.9189
36 XQK 0.9174
37 25O 0.9166
38 QZ8 0.9161
39 52C 0.9156
40 RUY 0.9154
41 SQP 0.9148
42 HQJ 0.9147
43 B4O 0.9146
44 NIG 0.9142
45 BPS 0.9137
46 HNK 0.9136
47 AMQ 0.9132
48 HJ8 0.9132
49 8WZ 0.9130
50 TQU 0.9127
51 B2T 0.9127
52 CH9 0.9121
53 LT8 0.9120
54 OBP 0.9116
55 M3E 0.9116
56 ZME 0.9112
57 692 0.9104
58 791 0.9100
59 OMD 0.9094
60 BP6 0.9089
61 BNL 0.9086
62 A1Y 0.9078
63 HNL 0.9078
64 1A7 0.9070
65 SLY 0.9070
66 50C 0.9068
67 WOE 0.9064
68 N8Z 0.9062
69 46P 0.9057
70 BPY 0.9053
71 DHZ 0.9044
72 512 0.9042
73 SYR 0.9032
74 Z5P 0.9031
75 VXX 0.9027
76 49N 0.9026
77 CP6 0.9022
78 PRZ 0.9019
79 CLU 0.9014
80 89J 0.9011
81 FA6 0.9011
82 8OZ 0.9011
83 C9E 0.9009
84 3Y7 0.9003
85 9X5 0.8996
86 VNL 0.8994
87 6PB 0.8986
88 4ME 0.8986
89 256 0.8981
90 2F6 0.8979
91 BP3 0.8977
92 BZE 0.8976
93 DHK 0.8972
94 173 0.8967
95 5VL 0.8961
96 977 0.8960
97 AIN 0.8958
98 KFN 0.8946
99 S2P 0.8945
100 CK2 0.8943
101 9UL 0.8939
102 FGZ 0.8937
103 2C0 0.8933
104 23J 0.8927
105 8GK 0.8924
106 6W6 0.8921
107 L5V 0.8921
108 CP7 0.8918
109 QBS 0.8914
110 7ZL 0.8913
111 ACE PHE 0.8910
112 BQ5 0.8910
113 0A9 0.8910
114 SBK 0.8905
115 FA3 0.8900
116 NBG 0.8893
117 7Q1 0.8888
118 9RW 0.8878
119 W29 0.8878
120 SHI 0.8877
121 3CR 0.8876
122 JR2 0.8875
123 PTU 0.8872
124 MEX 0.8862
125 URI 0.8860
126 DNB 0.8857
127 UFV 0.8856
128 DQA 0.8855
129 CK1 0.8854
130 61M 0.8854
131 2V0 0.8847
132 X48 0.8842
133 LNR 0.8839
134 HJH 0.8839
135 PJW 0.8838
136 PIM 0.8837
137 M72 0.8836
138 293 0.8833
139 6HX 0.8832
140 7QS 0.8832
141 TZM 0.8830
142 463 0.8829
143 CR1 0.8824
144 CCB 0.8823
145 54X 0.8821
146 SMN 0.8821
147 X6P 0.8819
148 HHH 0.8819
149 KTW 0.8814
150 3B4 0.8812
151 XFE 0.8810
152 PIR 0.8808
153 GDE 0.8807
154 2LX 0.8805
155 R2P 0.8804
156 TVP 0.8804
157 SOV 0.8803
158 CMU 0.8801
159 M5E 0.8800
160 ORO 0.8794
161 0QW 0.8794
162 IPT 0.8793
163 FTV 0.8792
164 9FE 0.8792
165 505 0.8792
166 CTN 0.8789
167 AX3 0.8788
168 8NX 0.8787
169 KYA 0.8785
170 787 0.8784
171 GBN 0.8784
172 HA5 0.8783
173 QIC 0.8774
174 TRP 0.8772
175 96R 0.8771
176 MSR 0.8771
177 NZ3 0.8767
178 EXD 0.8765
179 JAA 0.8761
180 4XV 0.8761
181 SOR 0.8761
182 EGR 0.8760
183 S2T 0.8757
184 JTH 0.8756
185 M3H 0.8756
186 BY5 0.8755
187 AOT 0.8754
188 NBB 0.8753
189 KTA 0.8752
190 069 0.8749
191 6TZ 0.8748
192 DOR 0.8746
193 D1X 0.8746
194 A7K 0.8745
195 S7B 0.8745
196 GCU 0.8745
197 GZ2 0.8744
198 90J 0.8743
199 9GP 0.8742
200 E35 0.8741
201 FLC 0.8739
202 I5A 0.8739
203 34D 0.8738
204 C0H 0.8731
205 JZA 0.8730
206 2UB 0.8729
207 CUT 0.8728
208 ESI 0.8724
209 2AL 0.8724
210 NVU 0.8722
211 NQH 0.8721
212 EOL 0.8720
213 CE2 0.8720
214 4XS 0.8719
215 GV9 0.8718
216 QSH 0.8717
217 OSB 0.8715
218 L99 0.8712
219 7WR 0.8710
220 DHB 0.8709
221 CIT 0.8707
222 SNU 0.8705
223 JUO 0.8704
224 ASC 0.8704
225 2B4 0.8697
226 C4L 0.8697
227 S0G 0.8696
228 T2D 0.8696
229 CPZ 0.8695
230 S3C 0.8693
231 SLC 0.8692
232 4A5 0.8692
233 2O6 0.8691
234 HL4 0.8687
235 DNC 0.8687
236 GCB 0.8687
237 IAC 0.8684
238 1U7 0.8681
239 SHA 0.8679
240 GCO 0.8679
241 0GY 0.8678
242 DNF 0.8674
243 6DP 0.8673
244 HDH 0.8672
245 4VY 0.8672
246 7FF 0.8671
247 QM1 0.8671
248 57O 0.8669
249 KW8 0.8667
250 PHE 0.8664
251 56N 0.8664
252 28N 0.8663
253 H70 0.8661
254 7I2 0.8661
255 ALA LEU 0.8660
256 IJZ 0.8659
257 KIF 0.8659
258 B09 0.8658
259 EVA 0.8658
260 M3Q 0.8649
261 OIA 0.8649
262 BRH 0.8646
263 GTR 0.8645
264 DPN 0.8644
265 HF2 0.8644
266 FMQ 0.8639
267 PZI 0.8639
268 SAF 0.8636
269 JKZ 0.8635
270 7R4 0.8632
271 NLA 0.8632
272 XH2 0.8631
273 KDN 0.8630
274 GF4 0.8630
275 U1K 0.8625
276 9KH 0.8625
277 0W1 0.8622
278 8WT 0.8621
279 FHC 0.8618
280 A13 0.8616
281 BDP 0.8616
282 GTC 0.8614
283 2JM 0.8612
284 YTX 0.8610
285 269 0.8607
286 0GZ 0.8607
287 ADA 0.8602
288 AMR 0.8601
289 JND 0.8601
290 ZYW 0.8600
291 FOT 0.8600
292 A4B 0.8599
293 DIF 0.8596
294 GLY PRO 0.8595
295 F16 0.8584
296 X0V 0.8572
297 9PY 0.8571
298 K3Q 0.8564
299 9UG 0.8558
300 UAN 0.8557
301 S3B 0.8551
302 HFA 0.8550
303 LLT 0.8550
304 GZQ 0.8546
305 5NI 0.8538
306 AOJ 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YDW; Ligand: WSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2ydw.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YDW; Ligand: WSH; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2ydw.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 32.6797
Pocket No.: 3; Query (leader) PDB : 2YDW; Ligand: WSH; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2ydw.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 32.6797
Pocket No.: 4; Query (leader) PDB : 2YDW; Ligand: WSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2ydw.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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