Receptor
PDB id Resolution Class Description Source Keywords
1MJT 2.4 Å EC: 1.14.13.39 CRYSTAL STRUCTURE OF SANOS, A BACTERIAL NITRIC OXIDE SYNTHASE OXYGENASE PROTEIN, IN COMPLEX WITH NAD+ AND SEITU STAPHYLOCOCCUS AUREUS SANOS NO NOS BACTERIAL STAPHYLOCOCCUS AUREUS SYNTHASE MRSA SEITU OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF SANOS, A BACTERIAL NITRIC OXIDE SYNTHASE OXYGENASE PROTEIN FROM STAPHYLOCOCCUS AUREUS STRUCTURE V. 10 1687 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:500;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
ITU A:800;
B:801;
Valid;
Valid;
none;
none;
submit data
104.174 C3 H8 N2 S CCSC(...
NAD A:700;
A:701;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
SUC A:601;
B:600;
Invalid;
Invalid;
none;
none;
submit data
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MJT 2.4 Å EC: 1.14.13.39 CRYSTAL STRUCTURE OF SANOS, A BACTERIAL NITRIC OXIDE SYNTHASE OXYGENASE PROTEIN, IN COMPLEX WITH NAD+ AND SEITU STAPHYLOCOCCUS AUREUS SANOS NO NOS BACTERIAL STAPHYLOCOCCUS AUREUS SYNTHASE MRSA SEITU OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF SANOS, A BACTERIAL NITRIC OXIDE SYNTHASE OXYGENASE PROTEIN FROM STAPHYLOCOCCUS AUREUS STRUCTURE V. 10 1687 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1MJT - ITU C3 H8 N2 S CCSC(=N)N
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1MJT - ITU C3 H8 N2 S CCSC(=N)N
50% Homology Family (500)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UPR Ki = 16.68 uM 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
2 1FOJ - 7NI C7 H5 N3 O2 c1cc2cn[nH....
3 3N6A - H4B C9 H15 N5 O3 C[C@@H]([C....
4 1ED5 - NRG C6 H13 N5 O4 [H]/N=C(NC....
5 5UO9 Ki = 43 uM 8J4 C20 H23 N3 O CCc1cc(cc(....
6 1Q2O Ki = 9.5 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
7 4D36 Ki = 8.1 uM HLW C18 H20 Cl N5 c1cc(cc(c1....
8 1DM7 - HRG C7 H16 N4 O2 C(CCNC(=N)....
9 5NSE - HAR C6 H14 N4 O3 C(C[C@@H](....
10 3NLF Ki = 18.78 uM JRS C21 H29 F N4 O Cc1cc(nc(c....
11 4CWW Ki = 45.2 uM HW9 C22 H32 N4 O Cc1ccnc(c1....
12 1M9K Kd ~ 250 uM 7NI C7 H5 N3 O2 c1cc2cn[nH....
13 3N67 - H4B C9 H15 N5 O3 C[C@@H]([C....
14 4UHA Ki = 24950 nM S49 C29 H33 N5 O4 S [H]/N=C(/c....
15 1FOP - ARG C6 H15 N4 O2 C(C[C@@H](....
16 4D1P - H4B C9 H15 N5 O3 C[C@@H]([C....
17 5VVD - H4B C9 H15 N5 O3 C[C@@H]([C....
18 3JWZ Ki = 57100 nM J14 C21 H30 F N5 Cc1cc(nc(c....
19 4CU0 Ki = 68520 nM S71 C22 H28 N6 Cc1cc(nc(c....
20 3N6E - H4B C9 H15 N5 O3 C[C@@H]([C....
21 4NSE - ARG C6 H15 N4 O2 C(C[C@@H](....
22 4D34 Ki = 10.5 uM E2Z C17 H18 F N5 c1cc(cc(c1....
23 1FOI - 14W C10 H15 N3 [H]/N=C(/C....
24 5FVY - H4B C9 H15 N5 O3 C[C@@H]([C....
25 4IMX Ki = 26.4 uM 1EV C23 H25 N5 Cc1cc(nc(c....
26 5ADM - 9M9 C17 H17 N3 O c1cc(cc(c1....
27 2G6O - ARG C6 H15 N4 O2 C(C[C@@H](....
28 3JWY Ki = 34500 nM J11 C21 H30 F N5 Cc1cc(nc(c....
29 4K5I Ki = 15213 nM 1Q7 C17 H25 N5 O2 Cc1cc(nc(c....
30 5FJ2 - XEB C18 H18 Cl N3 O CNCc1cc(cc....
31 4CWZ - H4B C9 H15 N5 O3 C[C@@H]([C....
32 4CVG - ARG C6 H15 N4 O2 C(C[C@@H](....
33 1D1W Ki = 0.35 uM ATQ C3 H6 N2 S C1CSC(=N1)....
34 4D39 Ki = 10.5 uM OLW C17 H16 N6 c1cc(cc(c1....
35 1ZZS Ki = 5.1 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
36 4UPS Ki = 3.63 uM 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
37 5VV8 Ki = 0.092 uM 9P7 C20 H20 N4 Cc1cc(ccc1....
38 4KCQ Ki = 41.4 uM 1QF C27 H29 N5 S2 [H]/N=C(c1....
39 4JSK Ki = 979 nM QJ2 C17 H24 N4 Cc1cc(nc(c....
40 5ADL - H4B C9 H15 N5 O3 C[C@@H]([C....
41 9NSE Ki = 0.039 uM ISU C3 H8 N2 Se [H]/N=C(/N....
42 3DQS Ki = 85.2 uM JI3 C20 H28 Cl N5 Cc1cc(nc(c....
43 5VV9 Ki = 1.22 uM 9OG C20 H20 N4 Cc1cc(nc2c....
44 4CUN - ARG C6 H15 N4 O2 C(C[C@@H](....
45 1P6N Ki = 110 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
46 5FVZ Ki = 16637 nM W67 C18 H26 N4 Cc1cc(nc(c....
47 4CUM - WS7 C11 H15 N5 O CC12CCCCC1....
48 1D1V - H4B C9 H15 N5 O3 C[C@@H]([C....
49 4KCS Ki = 21.7 uM 5H4 C22 H24 F N3 S [H]/N=C(c1....
50 4K5K Ki = 2542 nM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
51 4CWY Ki = 26.1 uM HW1 C22 H33 N5 O Cc1cc(nc(c....
52 3NLG Ki = 36.19 uM JSR C21 H29 F N4 O Cc1cc(nc(c....
53 3NSE - ARG C6 H15 N4 O2 C(C[C@@H](....
54 4UPQ Ki = 12.44 uM I5U C27 H29 N5 O2 S2 [H]/N=C(c1....
55 1D1Y - 3BT C12 H18 N4 S2 [H]/N=C(N)....
56 1DMK - AP6 C12 H14 N6 c1ccc(cc1)....
57 4D37 Ki = 4 uM 9HL C19 H20 F N5 c1cc(cc(c1....
58 4UH7 Ki = 20240 nM 4V4 C18 H26 N4 Cc1cc(nc(c....
59 3N5P Ki = 20000 nM XFM C21 H25 N5 Cc1cc(nc(c....
60 3NLD Ki = 26.2 uM JSS C21 H29 F N4 O Cc1cc(nc(c....
61 4CX2 - H2B C9 H13 N5 O3 C[C@@H]([C....
62 4CAR Ki = 0.485 uM M87 C18 H18 F N3 c1cc(cc(c1....
63 4JSL Ki = 2154 nM QJ4 C19 H28 N4 Cc1cc(nc(c....
64 6NSE - GGB C5 H12 N4 O3 [H]/N=C(N)....
65 5VVB - 9P7 C20 H20 N4 Cc1cc(ccc1....
66 4K5H Ki = 26446 nM 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
67 4C3A Ki = 6727 nM Q16 C19 H27 N5 O2 Cc1cc(nc(c....
68 5UOB Ki = 16.1 uM M4R C22 H24 N4 O Cc1cc(nc2c....
69 1M9J Kd ~ 0.6 uM CLW C7 H4 Cl N O2 c1cc2c(cc1....
70 1FOL - ARG C6 H15 N4 O2 C(C[C@@H](....
71 1D0O - INE C7 H4 Br N3 O2 c1cc2c(c(c....
72 5VV6 Ki = 1.57 uM P64 C20 H24 N4 CN(C)c1ccc....
73 4JSM Ki = 10366 nM QJ7 C21 H23 F N4 O Cc1cc(nc(c....
74 4UH8 Ki = 12910 nM EXI C17 H25 N5 Cc1cc(nc(c....
75 4CX1 - H2B C9 H13 N5 O3 C[C@@H]([C....
76 1P6L Ki = 107 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
77 1NSE - H4B C9 H15 N5 O3 C[C@@H]([C....
78 4KCR Ki = 0.9 uM 5H3 C20 H20 F N3 S [H]/N=C(c1....
79 5VVC - 9OJ C21 H22 N4 Cc1cc(ccc1....
80 1ED6 - ILO C7 H15 N3 O2 CC(=N)NCCC....
81 1RS8 - DP2 C12 H28 N8 O4 C(CCN)C[C@....
82 3NLI - H4B C9 H15 N5 O3 C[C@@H]([C....
83 7NSE - DA2 C8 H18 N4 O2 [H]/N=C(/N....
84 1DM6 - PH3 C7 H8 Cl N3 O c1cc(ccc1N....
85 5UOA Ki = 5.63 uM 8EY C20 H20 N4 O Cc1cc(nc2c....
86 5ADN - H4B C9 H15 N5 O3 C[C@@H]([C....
87 3N6F - H4B C9 H15 N5 O3 C[C@@H]([C....
88 4UH9 Ki = 30238 nM S85 C18 H25 F N4 Cc1cc(nc(c....
89 1DMJ - AP4 C8 H9 N5 O3 C1[C@@H]2C....
90 2NSE - H4B C9 H15 N5 O3 C[C@@H]([C....
91 1D1X - H4B C9 H15 N5 O3 C[C@@H]([C....
92 4LUW Kd = 2.1 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
93 3NOS - HAR C6 H14 N4 O3 C(C[C@@H](....
94 3EAH ic50 = 0.04 uM 327 C10 H14 N2 O S [H]/N=C/1c....
95 4D35 Ki = 4 uM 4E8 C18 H20 F N5 c1cc(cc(c1....
96 1D0C - INE C7 H4 Br N3 O2 c1cc2c(c(c....
97 4CWV Ki = 148.9 uM HW8 C21 H30 N4 O Cc1cc(nc(c....
98 4K5J Ki = 20196 nM Q14 C18 H27 N5 O2 Cc1cc(nc(c....
99 1P6M Ki = 80 uM DP3 C8 H21 N7 O2 C(C[C@@H](....
100 5UO8 Ki = 12.3 uM 8EV C19 H18 N4 O CNCc1cc(cc....
101 4CUL - ARG C6 H15 N4 O2 C(C[C@@H](....
102 4D3A Ki = 15.4 uM 7F5 C19 H22 F N5 Cc1cncn1c2....
103 5UOD - 8EY C20 H20 N4 O Cc1cc(nc2c....
104 5VVG Ki = 0.115 uM 9PM C19 H17 Cl N4 c1cc(cc2c1....
105 1FOO - ARG C6 H15 N4 O2 C(C[C@@H](....
106 1M9Q - 5NI C7 H5 N3 O2 c1cc2c(cc1....
107 3PNH Ki = 19 uM 8CX C21 H28 F2 N4 O Cc1cc(nc(c....
108 4D1O - ARG C6 H15 N4 O2 C(C[C@@H](....
109 4D38 Ki = 10.32 uM L5Z C19 H20 F N5 c1cc(cc(c1....
110 5FJ3 Ki = 12.5 uM XEB C18 H18 Cl N3 O CNCc1cc(cc....
111 5VVN Ki = 0.581 uM P94 C19 H18 N4 c1cc(ccc1C....
112 1DM8 - H4B C9 H15 N5 O3 C[C@@H]([C....
113 4D33 Ki = 40 uM 6J0 C17 H19 F N6 c1cc(cc(c1....
114 5UOC Ki = 22.2 uM 8FD C22 H24 N4 O Cc1cc(nc2c....
115 2HX2 Ki = 73 uM 3HX C8 H21 N7 O3 [H]/N=C(/N....
116 1I83 - NTU C18 H38 N4 S2 CS/C(=NCCC....
117 1ED4 Ki = 0.022 uM IPU C4 H10 N2 S CC(C)SC(=N....
118 5VV7 Ki = 1.04 uM XH8 C18 H20 N4 c1cc(cnc1)....
119 4KCP Ki = 2.7 uM H44 C25 H25 N5 S2 [H]/N=C(/c....
120 1RS9 - D7P C15 H25 N7 O4 c1ccc(cc1)....
121 4UPT Ki = 3.34 uM PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
122 4CX0 - H4B C9 H15 N5 O3 C[C@@H]([C....
123 1M9M - 6NI C7 H5 N3 O2 c1cc2cn[nH....
124 3JWX Ki = 20300 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
125 4CTZ Ki = 328000 nM S7K C22 H26 N4 Cc1ccnc(c1....
126 5ADK - H4B C9 H15 N5 O3 C[C@@H]([C....
127 3N5S Ki = 16100 nM XFK C21 H25 N5 Cc1cc(nc(c....
128 1ZZT Ki = 1.1 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
129 3JWW Ki = 26400 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
130 4CTY Ki = 14390 nM S5D C22 H27 N5 Cc1cc(nc(c....
131 5ADJ - M94 C19 H21 N3 O CNCCc1cccc....
132 3N6G - H4B C9 H15 N5 O3 C[C@@H]([C....
133 3NLE Ki = 19.2 uM JRR C21 H29 F N4 O Cc1cc(nc(c....
134 8NSE - H4B C9 H15 N5 O3 C[C@@H]([C....
135 1DMI - BHS C9 H15 N5 O3 C[C@H]([C@....
136 3NLH - H4B C9 H15 N5 O3 C[C@@H]([C....
137 4CWX Ki = 33.5 uM HW0 C21 H31 N5 O Cc1cc(nc(c....
138 1DWV - HAR C6 H14 N4 O3 C(C[C@@H](....
139 2ORS - 391 C21 H16 N4 O4 Cc1cc(nc(n....
140 1M8D Kd ~ 4.3 uM CLW C7 H4 Cl N O2 c1cc2c(cc1....
141 1DF1 - ITU C3 H8 N2 S CCSC(=N)N
142 2NOS - AGU C H6 N4 C(=N)(N)NN
143 1R35 ic50 = 6.09 uM I58 C8 H16 F N3 O2 [H]/N=C(/C....
144 2ORR - 333 C20 H14 N4 O4 c1cc(ccc1n....
145 1DD7 ic50 = 28 nM 1PM C23 H25 N7 O5 COC(=O)N1C....
146 3NQS - H4B NO n/a n/a
147 2ORO ic50 = 0.29 nM 228 C22 H24 N6 O3 Cc1cc(nc(n....
148 3EAI ic50 = 0.074 uM 328 C19 H20 N4 O2 COc1ccnc(c....
149 1N2N - H4B C9 H15 N5 O3 C[C@@H]([C....
150 1M9T - H4B C9 H15 N5 O3 C[C@@H]([C....
151 2ORP ic50 = 1.9 nM R86 C27 H35 N7 O3 Cc1cc(nc(n....
152 3EBF ic50 = 0.4 uM 332 C17 H19 N3 O2 S c1cc2c(cc1....
153 1QW4 - H4B C9 H15 N5 O3 C[C@@H]([C....
154 1JWK - HBI C9 H13 N5 O3 C[C@@H]([C....
155 2ORQ - MR1 C8 H9 N O2 c1cc2c(cc1....
156 3E6N ic50 = 0.015 uM AS3 C9 H14 N2 CCCc1cc(cc....
157 3E65 ic50 = 0.13 uM XXZ C20 H22 F N5 O c1cc2c(c(c....
158 3E6T ic50 = 1.2 uM 1A2 C21 H22 F2 N6 O CCN1c2c(cc....
159 3E7M - H4B C9 H15 N5 O3 C[C@@H]([C....
160 1DWW - HAR C6 H14 N4 O3 C(C[C@@H](....
161 3E68 ic50 = 0.12 uM AT6 C16 H16 N4 O Cc1cc(nc(c....
162 3E6L ic50 = 0.72 uM A11 C13 H18 Cl N3 O2 CCOC(=O)N1....
163 3EBD ic50 = 0.04 uM 329 C8 H10 N2 O S C[C@H]1CN=....
164 2ORT - 342 C22 H23 N3 O3 c1cc(ccc1n....
165 5UNZ Ki = 0.061 uM M4R C22 H24 N4 O Cc1cc(nc2c....
166 4UGZ Ki = 130 nM 4V4 C18 H26 N4 Cc1cc(nc(c....
167 3NLP - H4B C9 H15 N5 O3 C[C@@H]([C....
168 4JSE Ki = 48 nM QJ2 C17 H24 N4 Cc1cc(nc(c....
169 1ZZR Ki = 42 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
170 3NLW Ki = 2.7 uM 3XF C20 H33 F2 N5 O Cc1cc(nc(c....
171 4CTX Ki = 70 nM 71S C22 H28 N6 Cc1cc(nc(c....
172 4D7O Ki = 525 nM 0GD C21 H22 F N3 Cc1cc(nc(c....
173 4CAQ Ki = 0.066 uM M68 C19 H20 Cl N3 c1cc(cc(c1....
174 3N5Y Ki = 99 nM XFL C21 H25 N5 Cc1cc(nc(c....
175 5UNS Ki = 0.054 uM 8J4 C20 H23 N3 O CCc1cc(cc(....
176 5FVW Ki = 13 nM W66 C17 H24 N4 Cc1cc(nc(c....
177 5VUT Ki = 0.019 uM 9OG C20 H20 N4 Cc1cc(nc2c....
178 2HX3 Ki = 0.12 uM 3HX C8 H21 N7 O3 [H]/N=C(/N....
179 3JX3 Ki = 180 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
180 4UPN Ki = 0.0147 uM 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
181 5ADI Ki = 0.507 uM TUE C17 H16 N4 O C=NCc1cc(c....
182 4KCN Ki = 0.011 uM 5H3 C20 H20 F N3 S [H]/N=C(c1....
183 1LZX - H4B C9 H15 N5 O3 C[C@@H]([C....
184 1MMW - H4B C9 H15 N5 O3 C[C@@H]([C....
185 5VUY Ki = 0.274 uM P64 C20 H24 N4 CN(C)c1ccc....
186 4UH4 Ki = 24 nM Q1T C19 H25 N5 Cc1cc(nc(c....
187 4CX4 - HW9 C22 H32 N4 O Cc1ccnc(c1....
188 3JT6 Ki = 32 uM JM6 C10 H21 N3 O2 S [H]/N=C(/C....
189 5UNY Ki = 0.05 uM M4R C22 H24 N4 O Cc1cc(nc2c....
190 3JX1 Ki = 290 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
191 3NLM Ki = 7.2 nM JRR C21 H29 F N4 O Cc1cc(nc(c....
192 4CAM Ki = 0.075 uM M87 C18 H18 F N3 c1cc(cc(c1....
193 1OM5 - H4B C9 H15 N5 O3 C[C@@H]([C....
194 4D31 Ki = 0.183 uM OLW C17 H16 N6 c1cc(cc(c1....
195 5AD8 Ki = 0.16 uM 9M9 C17 H17 N3 O c1cc(cc(c1....
196 5UNU Ki = 0.033 uM 8EY C20 H20 N4 O Cc1cc(nc2c....
197 3UFT Ki = 0.117 uM HW7 C21 H27 Cl F N3 O2 Cc1cc(nc(c....
198 3N63 - XFN C22 H27 N5 Cc1cc(nc(c....
199 3TYL Ki = 0.41 uM AXW C20 H27 F N4 O Cc1cc(nc(c....
200 4EUX Ki = 0.038 uM HW1 C22 H33 N5 O Cc1cc(nc(c....
201 1QWC - H4B C9 H15 N5 O3 C[C@@H]([C....
202 4IMT Ki = 0.11 uM 1EW C25 H33 N5 Cc1cc(nc(c....
203 3JTA Ki = 32 uM JM6 C10 H21 N3 O2 S [H]/N=C(/C....
204 3Q99 - H4B C9 H15 N5 O3 C[C@@H]([C....
205 3DQR Ki = 0.388 uM JI2 C12 H21 N5 c1cc(nc(c1....
206 5VV4 Ki = 0.02 uM 9P7 C20 H20 N4 Cc1cc(ccc1....
207 3B3M Ki = 47.94 uM JI1 C13 H22 N4 O c1cc(nc(c1....
208 5G0O Ki = 748 nM W64 C18 H25 N5 Cc1cc(nc(c....
209 4K5F Ki = 232 nM Q14 C18 H27 N5 O2 Cc1cc(nc(c....
210 5FVO - D8H C17 H24 N4 O Cc1cc(nc(c....
211 3JT7 Ki = 59 uM JM5 C10 H21 N3 O2 S [H]/N=C(/C....
212 5AD5 Ki = 0.332 uM M94 C19 H21 N3 O CNCCc1cccc....
213 4K5E Ki = 32 nM 1Q7 C17 H25 N5 O2 Cc1cc(nc(c....
214 4JSF Ki = 86 nM QJ4 C19 H28 N4 Cc1cc(nc(c....
215 1M00 - BHH C5 H13 N3 O CCCCNC(=N)....
216 3JWU Ki = 171 nM J11 C21 H30 F N5 Cc1cc(nc(c....
217 5FVQ Ki = 43 nM W64 C18 H25 N5 Cc1cc(nc(c....
218 3UFU Ki = 0.074 uM HW8 C21 H30 N4 O Cc1cc(nc(c....
219 5VV1 Ki = 0.073 uM 9OS C19 H22 N4 O COc1ccncc1....
220 1ZVI - H4B C9 H15 N5 O3 C[C@@H]([C....
221 5VUV Ki = 0.768 uM M62 C16 H14 F N3 c1cc(cc(c1....
222 3NLN - H4B C9 H15 N5 O3 C[C@@H]([C....
223 1OM4 - H4B C9 H15 N5 O3 C[C@@H]([C....
224 3B3P Ki = 0.25 uM JI7 C20 H28 Cl N5 Cc1cc(nc(c....
225 3N5V - H4B C9 H15 N5 O3 C[C@@H]([C....
226 4CTW Ki = 24 nM S71 C22 H28 N6 Cc1cc(nc(c....
227 4CTP Ki = 144 nM 2IK C22 H27 N5 Cc1cc(nc(c....
228 4CTT Ki = 903 nM S7K C22 H26 N4 Cc1ccnc(c1....
229 4FVW - H4B C9 H15 N5 O3 C[C@@H]([C....
230 3HSO - H4B C9 H15 N5 O3 C[C@@H]([C....
231 5ADB Kd = 0.058 uM XEB C18 H18 Cl N3 O CNCc1cc(cc....
232 4CTR Ki = 70 nM S20 C22 H26 N4 O Cc1cc(nc(c....
233 1LZZ - H4B C9 H15 N5 O3 C[C@@H]([C....
234 3TYN Ki = 0.39 uM CXW C20 H28 N4 O2 Cc1cc(nc(c....
235 4KCM Ki = 0.049 uM 1QF C27 H29 N5 S2 [H]/N=C(c1....
236 3UFR Ki = 0.637 uM H5W C21 H26 F N3 O Cc1cc(nc(c....
237 4K5D Ki = 382 nM 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
238 3B3N Ki = 388 nM JI2 C12 H21 N5 c1cc(nc(c1....
239 5AGN Ki = 1.5 uM 4JK C7 H15 N3 O3 [H]/N=C(CO....
240 4UH6 Ki = 55 nM Q1T C19 H25 N5 Cc1cc(nc(c....
241 5UNX Ki = 0.042 uM 8F1 C21 H22 N4 O Cc1cc(nc2c....
242 3JWT Ki = 5.3 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
243 3JX5 - H4B C9 H15 N5 O3 C[C@@H]([C....
244 3NNY Ki = 50 nM 59R C20 H27 F N4 O c1cc(cc(c1....
245 4CTV Ki = 123 nM 7S7 C22 H28 N6 Cc1cc(nc(c....
246 2G6K - H4B C9 H15 N5 O3 C[C@@H]([C....
247 1VAG - H4B C9 H15 N5 O3 C[C@@H]([C....
248 4UCH Ki = 0.138 uM OLW C17 H16 N6 c1cc(cc(c1....
249 3N5X Ki = 103 nM XFK C21 H25 N5 Cc1cc(nc(c....
250 5VV3 Ki = 0.032 uM P94 C19 H18 N4 c1cc(ccc1C....
251 5VUM Ki = 0.038 uM XH8 C18 H20 N4 c1cc(cnc1)....
252 3NLK Ki = 116 nM JSS C21 H29 F N4 O Cc1cc(nc(c....
253 3N61 - H4B C9 H15 N5 O3 C[C@@H]([C....
254 5UO6 Ki = 0.065 uM M4R C22 H24 N4 O Cc1cc(nc2c....
255 4FVX Ki = 26 uM 2KJ C8 H18 N4 O3 [H]/N=C(NC....
256 1P6J Ki = 0.1 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
257 4JSG Ki = 60 nM Q10 C16 H21 N3 O2 Cc1cc(nc(c....
258 4GQE Ki = 7.4 mM 6KJ C10 H20 N4 O3 [H]/N=C(NO....
259 4IMU Ki = 0.053 uM 1ET C23 H29 N5 Cc1cc(nc(c....
260 5VUI Ki = 0.575 uM M62 C16 H14 F N3 c1cc(cc(c1....
261 3N65 - H4B C9 H15 N5 O3 C[C@@H]([C....
262 2G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
263 4D1N - H4B C9 H15 N5 O3 C[C@@H]([C....
264 2G6L - HBI C9 H13 N5 O3 C[C@@H]([C....
265 3HSN - H4B C9 H15 N5 O3 C[C@@H]([C....
266 3NLR - H4B C9 H15 N5 O3 C[C@@H]([C....
267 3NLZ Ki = 0.085 uM 3XD C21 H28 F2 N4 O Cc1cc(nc(c....
268 5UO4 Ki = 0.061 uM 8F1 C21 H22 N4 O Cc1cc(nc2c....
269 5VUU Ki = 0.025 uM 9OJ C21 H22 N4 Cc1cc(ccc1....
270 3N62 - H4B C9 H15 N5 O3 C[C@@H]([C....
271 5ADC Ki = 0.043 uM TUE C17 H16 N4 O C=NCc1cc(c....
272 5VUZ Ki = 0.108 uM XH8 C18 H20 N4 c1cc(cnc1)....
273 4V3U Ki = 0.125 uM EG8 C17 H20 N6 c1cc(cnc1)....
274 4D32 Ki = 0.06 uM 7F5 C19 H22 F N5 Cc1cncn1c2....
275 5VUO Ki = 0.05 uM 9OS C19 H22 N4 O COc1ccncc1....
276 4KCO Ki = 0.073 uM 5H4 C22 H24 F N3 S [H]/N=C(c1....
277 4FVY - 3KJ C7 H16 N4 O3 [H]/N=C(/N....
278 5AD7 Ki = 0.569 uM M85 C18 H19 N3 O CNCc1cccc(....
279 5AGK Ki = 53 uM RGE C8 H17 N3 O3 S [H]/N=C(CS....
280 4KCK Ki = 0.005 uM H45 C25 H25 N5 S2 [H]/N=C(c1....
281 5UO5 Ki = 0.074 uM M4R C22 H24 N4 O Cc1cc(nc2c....
282 3UFS Ki = 0.23 uM HW6 C22 H29 Cl F N3 O Cc1cc(nc(c....
283 5VUX Ki = 0.764 uM 9P1 C19 H22 N4 CN(C)c1ccc....
284 3JX6 Ki = 2180 nM JI5 C21 H30 F N5 Cc1cc(nc(c....
285 4D2Y Ki = 0.018 uM L5Z C19 H20 F N5 c1cc(cc(c1....
286 1K2U - H4B C9 H15 N5 O3 C[C@@H]([C....
287 1ZZU Ki = 63.3 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
288 4JSH Ki = 117 nM Q15 C19 H25 N3 O2 Cc1cc(nc(c....
289 4IMW Ki = 0.056 uM 1EV C23 H25 N5 Cc1cc(nc(c....
290 3UFP Ki = 0.922 uM H4W C22 H30 F N3 O Cc1cc(nc(c....
291 5G0N Ki = 139.4 nM EXI C17 H25 N5 Cc1cc(nc(c....
292 2G6I - HBI C9 H13 N5 O3 C[C@@H]([C....
293 3N60 Ki = 85 nM XFN C22 H27 N5 Cc1cc(nc(c....
294 5VV5 Ki = 0.03 uM 9OJ C21 H22 N4 Cc1cc(ccc1....
295 5VUK Ki = 0.522 uM 9P1 C19 H22 N4 CN(C)c1ccc....
296 5AD4 Ki = 0.468 uM 6M8 C20 H23 N3 O CN(C)CCc1c....
297 3PNF Ki = 0.17 uM 8BX C21 H27 Cl F2 N4 O Cc1cc(nc(c....
298 3SVP Ki = 0.077 uM JK5 C21 H26 Cl F3 N4 O Cc1cc(nc(c....
299 5UO3 - 8EY C20 H20 N4 O Cc1cc(nc2c....
300 4CX3 - HW8 C21 H30 N4 O Cc1cc(nc(c....
301 5AGP Ki = 0.42 uM VUR C7 H15 N3 O2 S [H]/N=C(CS....
302 4JSI Ki = 40 nM Q05 C22 H24 F N3 O Cc1cc(nc(c....
303 5VUW Ki = 1.02 uM JHT C19 H22 N4 CN(C)c1ccc....
304 4FVZ Ki = 28 uM 4KJ C8 H16 N4 O3 [H]/N=C(/N....
305 3JWV Ki = 18.9 nM J14 C21 H30 F N5 Cc1cc(nc(c....
306 2HX4 Ki = 0.31 uM 4HX C11 H22 N8 O5 [H]/N=C(/N....
307 5ADF Ki = 0.657 uM 2SN C19 H22 N4 CN(C)Cc1cc....
308 5VV0 Ki = 0.13 uM 9OM C19 H22 N4 Cc1ccncc1C....
309 4D3B Ki = 0.368 uM 6J0 C17 H19 F N6 c1cc(cc(c1....
310 3HSP - H4B C9 H15 N5 O3 C[C@@H]([C....
311 5FVT Ki = 25 nM W67 C18 H26 N4 Cc1cc(nc(c....
312 4V3X Ki = 0.138 uM 4E8 C18 H20 F N5 c1cc(cc(c1....
313 5AGL Ki = 58.3 uM CCW C8 H17 N3 O4 S CS(=O)(=O)....
314 4D30 Ki = 0.054 uM EG8 C17 H20 N6 c1cc(cnc1)....
315 4CTU Ki = 53 nM S42 C23 H29 N5 Cc1cc(nc(c....
316 5UO0 Ki = 0.05 uM 8FD C22 H24 N4 O Cc1cc(nc2c....
317 3N2R Ki = 3 uM XJH C22 H23 N3 O2 c1ccc(cc1)....
318 3NLX Ki = 0.036 uM 3XB C21 H27 F3 N4 O Cc1cc(nc(c....
319 4CAP Ki = 0.06 uM ML6 C19 H20 F N3 c1cc(cc(c1....
320 5FVU Ki = 84 nM W64 C18 H25 N5 Cc1cc(nc(c....
321 3NLJ - H4B C9 H15 N5 O3 C[C@@H]([C....
322 5AGM Ki = 22.9 uM WT2 C7 H13 N3 O3 C(C[C@@H](....
323 4KCJ Ki = 0.13 uM H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
324 5FVX Ki = 37 nM W67 C18 H26 N4 Cc1cc(nc(c....
325 4UPO Ki = 0.0281 uM 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
326 1K2T - H4B C9 H15 N5 O3 C[C@@H]([C....
327 5VUN Ki = 0.09 uM 9OM C19 H22 N4 Cc1ccncc1C....
328 3JT4 Ki = 33 uM JM8 C10 H21 N3 O2 S [H]/N=C(CC....
329 5ADD - M85 C18 H19 N3 O CNCc1cccc(....
330 4V3W Ki = 0.183 uM E2Z C17 H18 F N5 c1cc(cc(c1....
331 3NLQ - H4B C9 H15 N5 O3 C[C@@H]([C....
332 5VUS Ki = 0.031 uM 9PM C19 H17 Cl N4 c1cc(cc2c1....
333 4UH5 Ki = 59 nM EXI C17 H25 N5 Cc1cc(nc(c....
334 3JWS Ki = 52.2 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
335 3UFV Ki = 0.031 uM HW9 C22 H32 N4 O Cc1ccnc(c1....
336 5UNV Ki = 0.033 uM 8J7 C20 H23 N3 Cc1cc(nc2c....
337 3NNZ Ki = 220 nM 59W C20 H27 F N4 O c1cc(cc(c1....
338 3JX4 - H4B C9 H15 N5 O3 C[C@@H]([C....
339 3N64 - XFN C22 H27 N5 Cc1cc(nc(c....
340 5VUJ Ki = 0.421 uM JHT C19 H22 N4 CN(C)c1ccc....
341 3JT3 Ki = 0.9 uM JM2 C8 H17 N3 O2 S [H]/N=C(CS....
342 5ADE - XEB C18 H18 Cl N3 O CNCc1cc(cc....
343 2G6J - 7AP C9 H12 N6 O2 C[C@@H]([C....
344 3UFQ Ki = 15.402 uM HW5 C22 H28 F N3 O Cc1cc(nc(c....
345 3TYM Ki = 0.82 uM 08R C21 H30 N4 O2 Cc1cc(nc(c....
346 4JSJ Ki = 140 nM QJ7 C21 H23 F N4 O Cc1cc(nc(c....
347 4UH1 Ki = 17 nM EXI C17 H25 N5 Cc1cc(nc(c....
348 5AD9 Ki = 0.283 uM 8VJ C19 H21 N3 O CN(C)Cc1cc....
349 3SVQ Ki = 0.18 uM JK4 C21 H26 F4 N4 O Cc1cc(nc(c....
350 1P6I Ki = 0.15 uM DP3 C8 H21 N7 O2 C(C[C@@H](....
351 3Q9A - H4B C9 H15 N5 O3 C[C@@H]([C....
352 4CAO Ki = 0.164 uM M46 C20 H22 F N3 c1cc(cc(c1....
353 4V3Y Ki = 0.032 uM HLW C18 H20 Cl N5 c1cc(cc(c1....
354 5VUR Ki = 0.021 uM 9P7 C20 H20 N4 Cc1cc(ccc1....
355 5G0P Ki = 108 nM W67 C18 H26 N4 Cc1cc(nc(c....
356 5UO2 Ki = 0.125 uM 8J4 C20 H23 N3 O CCc1cc(cc(....
357 2G6N - HBI C9 H13 N5 O3 C[C@@H]([C....
358 5ADG Ki = 0.295 uM XEB C18 H18 Cl N3 O CNCc1cc(cc....
359 4UPP Ki = 0.0282 uM PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
360 4LUX Kd = 0.1 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
361 4CX5 - HW8 C21 H30 N4 O Cc1cc(nc(c....
362 4V3V Ki = 0.138 uM S8F C17 H18 F N5 c1cc(cc(c1....
363 4K5G Ki = 37 nM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
364 3NLY Ki = 0.16 uM 3XC C21 H27 F3 N4 O Cc1cc(nc(c....
365 5FVP Ki = 547 nM WOS C17 H22 N4 O Cc1cc(nc(c....
366 3JT5 Ki = 8.6 uM JM7 C9 H19 N3 O2 S [H]/N=C(CS....
367 5AGO Ki = 0.42 uM VUR C7 H15 N3 O2 S [H]/N=C(CS....
368 5VUP Ki = 0.216 uM 9P4 C18 H19 F N4 c1cc(cc2c1....
369 5FW0 Ki = 1768 nM W30 C17 H24 N4 O Cc1cc(nc(c....
370 4KCI Ki = 0.739 uM 1QE C24 H22 N4 S2 [H]/N=C(Nc....
371 4UPM Ki = 0.059 uM I5U C27 H29 N5 O2 S2 [H]/N=C(c1....
372 3PNE Ki = 0.086 uM 8AX C21 H27 Cl F2 N4 O Cc1cc(nc(c....
373 5UNW Ki = 0.036 uM 8F7 C21 H22 N4 Cc1cc(nc2c....
374 4V3Z Ki = 0.056 uM 9HL C19 H20 F N5 c1cc(cc(c1....
375 5FVR Ki = 72 nM H65 C19 H26 N4 Cc1cc(nc(c....
376 4CDT Ki = 0.049 uM M48 C19 H20 F N3 c1cc(cc(c1....
377 4FW0 Ki > 10 mM 5KJ C7 H16 N4 O3 [H]/N=C(NO....
378 4UH2 Ki = 67 nM S84 C19 H25 F3 N4 Cc1cc(nc(c....
379 5UO7 Ki = 0.046 uM 8FD C22 H24 N4 O Cc1cc(nc2c....
380 3JT8 - H4B C9 H15 N5 O3 C[C@@H]([C....
381 1ZVL - H4B C9 H15 N5 O3 C[C@@H]([C....
382 4CTQ Ki = 122 nM S5D C22 H27 N5 Cc1cc(nc(c....
383 4IMS Ki = 0.54 uM 12S C25 H33 N5 Cc1cc(nc(c....
384 3TYO Ki = 0.4 uM DXW C18 H26 N4 O2 Cc1cc(nc(c....
385 1RS7 - D7P C15 H25 N7 O4 c1ccc(cc1)....
386 4KCL Ki = 0.005 uM H44 C25 H25 N5 S2 [H]/N=C(/c....
387 3NLO - H4B C9 H15 N5 O3 C[C@@H]([C....
388 4UH0 Ki = 35 nM SKO C17 H25 N5 Cc1cc(nc(c....
389 3UFO Ki = 9.057 uM HW4 C22 H30 F N3 O Cc1cc(nc(c....
390 4D2Z Ki = 0.15 uM K9L C19 H20 F N5 c1cc(cc(c1....
391 5UNR Ki = 0.035 uM 8EV C19 H18 N4 O CNCc1cc(cc....
392 5ADA Ki = 0.375 uM 2SN C19 H22 N4 CN(C)Cc1cc....
393 1P6K Ki = 67 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
394 5FVV Ki = 89 nM H65 C19 H26 N4 Cc1cc(nc(c....
395 3JX2 Ki = 1190 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
396 3UFW Ki = 0.03 uM HW0 C21 H31 N5 O Cc1cc(nc(c....
397 5VV2 Ki = 0.164 uM 9P4 C18 H19 F N4 c1cc(cc2c1....
398 5UO1 Ki = 0.036 uM 8EV C19 H18 N4 O CNCc1cc(cc....
399 3N5W Ki = 25 nM XFJ C21 H25 N5 Cc1cc(nc(c....
400 3PNG Ki = 0.026 uM 8CX C21 H28 F2 N4 O Cc1cc(nc(c....
401 3B3O Ki = 0.085 uM JI3 C20 H28 Cl N5 Cc1cc(nc(c....
402 4C39 Ki = 9.7 nM Q16 C19 H27 N5 O2 Cc1cc(nc(c....
403 5VUL Ki = 0.036 uM P64 C20 H24 N4 CN(C)c1ccc....
404 1K2R - H4B C9 H15 N5 O3 C[C@@H]([C....
405 1QW6 - H4B C9 H15 N5 O3 C[C@@H]([C....
406 3JT9 Ki = 8.6 uM JM7 C9 H19 N3 O2 S [H]/N=C(CS....
407 3JX0 Ki = 1190 nM JI4 C21 H30 F N5 Cc1cc(nc(c....
408 5AD6 Ki = 0.179 uM 7M3 C19 H21 N3 O CN(C)Cc1cc....
409 1MMV - H4B C9 H15 N5 O3 C[C@@H]([C....
410 4UH3 Ki = 34 nM S85 C18 H25 F N4 Cc1cc(nc(c....
411 1ZZQ Ki = 20 uM DP9 C11 H22 N8 O4 C1[C@H](CN....
412 1P6H Ki = 0.3 uM DP1 C10 H22 N8 O4 C(C[C@@H](....
413 5FVS Ki = 16 nM W66 C17 H24 N4 Cc1cc(nc(c....
414 3NM0 Ki = 0.17 uM 3XE C21 H32 F2 N4 O C[C@H]1C[C....
415 3N66 - XFN C22 H27 N5 Cc1cc(nc(c....
416 5VUQ Ki = 0.037 uM P94 C19 H18 N4 c1cc(ccc1C....
417 2G6M - H4B C9 H15 N5 O3 C[C@@H]([C....
418 3NLV Ki = 0.39 uM 3XA C21 H27 F3 N4 O Cc1cc(nc(c....
419 3N5Z Ki = 195 nM XFM C21 H25 N5 Cc1cc(nc(c....
420 1RS6 - DP2 C12 H28 N8 O4 C(CCN)C[C@....
421 4CAN Ki = 0.254 uM M7K C18 H18 F N3 c1cc(cc(c1....
422 4CX6 - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
423 4KCH Ki = 0.787 uM H38 C22 H18 N4 S2 [H]/N=C(Nc....
424 5UNT Ki = 0.039 uM 8J1 C19 H21 N3 O Cc1cc(nc2c....
425 5G6E - H4B C9 H15 N5 O3 C[C@@H]([C....
426 4UG9 - 1EW C25 H33 N5 Cc1cc(nc(c....
427 4UGH - H4B C9 H15 N5 O3 C[C@@H]([C....
428 2FBZ - HAR C6 H14 N4 O3 C(C[C@@H](....
429 5G6B - M48 C19 H20 F N3 c1cc(cc(c1....
430 4D3V - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
431 5G6N - 8VJ C19 H21 N3 O CN(C)Cc1cc....
432 4UG5 - XFK C21 H25 N5 Cc1cc(nc(c....
433 4UGR - 6E5 C29 H31 N5 O2 S2 [H]/N=C(/c....
434 5G6K - M94 C19 H21 N3 O CNCCc1cccc....
435 4UG8 - HW1 C22 H33 N5 O Cc1cc(nc(c....
436 4UGG - S5D C22 H27 N5 Cc1cc(nc(c....
437 4D7I - 0GD C21 H22 F N3 Cc1cc(nc(c....
438 5G6O - 8VJ C19 H21 N3 O CN(C)Cc1cc....
439 4UGQ - 7LN C27 H29 N5 O2 S2 c1cc(cc(c1....
440 4UGW - HW1 C22 H33 N5 O Cc1cc(nc(c....
441 5G6F - 2SN C19 H22 N4 CN(C)Cc1cc....
442 5G6L - XEB C18 H18 Cl N3 O CNCc1cc(cc....
443 5G69 - H4B C9 H15 N5 O3 C[C@@H]([C....
444 4UGS - H36 C24 H22 N4 O2 S2 [H]/N=C(Nc....
445 5G6C - H4B C9 H15 N5 O3 C[C@@H]([C....
446 4UGC - 1Q6 C17 H25 N5 O2 Cc1cc(nc(c....
447 4UGE - H4B C9 H15 N5 O3 C[C@@H]([C....
448 4D3K - 12S C25 H33 N5 Cc1cc(nc(c....
449 4UG7 - 1EV C23 H25 N5 Cc1cc(nc(c....
450 4UGT - UGT C16 H19 N3 O S c1cc(cc(c1....
451 4UGF - Q16 C19 H27 N5 O2 Cc1cc(nc(c....
452 4LWB Kd = 4.4 uM QJ8 C19 H27 N5 O2 Cc1cc(nc(c....
453 4UG6 - H4B C9 H15 N5 O3 C[C@@H]([C....
454 5G6D - JHT C19 H22 N4 CN(C)c1ccc....
455 4D7J - 0GD C21 H22 F N3 Cc1cc(nc(c....
456 4UGY - H4B C9 H15 N5 O3 C[C@@H]([C....
457 5G6A - H4B C9 H15 N5 O3 C[C@@H]([C....
458 1M7V - THG C19 H23 N7 O6 c1cc(ccc1C....
459 2FC2 - HBI C9 H13 N5 O3 C[C@@H]([C....
460 4D3J - XFN C22 H27 N5 Cc1cc(nc(c....
461 5G6M - 9M9 C17 H17 N3 O c1cc(cc(c1....
462 4UQR - H4B C9 H15 N5 O3 C[C@@H]([C....
463 4UGL - S90 C20 H27 F N4 Cc1cc(nc(c....
464 4UGM - H4B C9 H15 N5 O3 C[C@@H]([C....
465 4D3O - S97 C24 H27 N5 Cc1cc(nc(c....
466 4UGA - Q05 C22 H24 F N3 O Cc1cc(nc(c....
467 5G6J - M94 C19 H21 N3 O CNCCc1cccc....
468 4UGP - H4B C9 H15 N5 O3 C[C@@H]([C....
469 4UGV - H4B C9 H15 N5 O3 C[C@@H]([C....
470 5G66 - M5K C10 H10 N2 Cc1cc(nc2c....
471 4D3I - 1ET C23 H29 N5 Cc1cc(nc(c....
472 4UGK - 7S9 C17 H24 N4 Cc1cc(nc(c....
473 4D3N - SK6 C22 H23 N5 Cc1cc(nc(c....
474 4D3U - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
475 4UGN - H49 C17 H22 N4 S c1cc(cc(c1....
476 5G67 - M87 C18 H18 F N3 c1cc(cc(c1....
477 5G6Q - TUE C17 H16 N4 O C=NCc1cc(c....
478 4UGX - 5H4 C22 H24 F N3 S [H]/N=C(c1....
479 4D3M - IVU C24 H27 N5 Cc1cc(nc(c....
480 4UGJ - H4B C9 H15 N5 O3 C[C@@H]([C....
481 2FC1 - HBI C9 H13 N5 O3 C[C@@H]([C....
482 5G6P - 8VJ C19 H21 N3 O CN(C)Cc1cc....
483 4UGO - 1QF C27 H29 N5 S2 [H]/N=C(c1....
484 5G6G - M85 C18 H19 N3 O CNCc1cccc(....
485 4D7H - M46 C20 H22 F N3 c1cc(cc(c1....
486 4UQS - INE C7 H4 Br N3 O2 c1cc2c(c(c....
487 5G68 - ML6 C19 H20 F N3 c1cc(cc(c1....
488 1M7Z - THG C19 H23 N7 O6 c1cc(ccc1C....
489 4UGB - QJ7 C21 H23 F N4 O Cc1cc(nc(c....
490 4UGD - Q14 C18 H27 N5 O2 Cc1cc(nc(c....
491 5G6I - H4B C9 H15 N5 O3 C[C@@H]([C....
492 4D3T - RFQ C24 H21 N4 O2 S2 [H]/N=C(/c....
493 5G65 - 2AQ C9 H8 N2 c1ccc2c(c1....
494 5G6H - H4B C9 H15 N5 O3 C[C@@H]([C....
495 4UGI - SKO C17 H25 N5 Cc1cc(nc(c....
496 4LWA Kd = 1.1 uM Q13 C18 H27 N5 O2 Cc1cc(nc(c....
497 4UGU - PQW C27 H27 N5 O2 S2 [H]/N=C(/c....
498 4NOS Ki = 19 nM ITU C3 H8 N2 S CCSC(=N)N
499 3E7G ic50 = 0.35 uM AT2 C14 H21 N3 O2 CCOC(=O)N1....
500 1MJT - ITU C3 H8 N2 S CCSC(=N)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ITU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ITU 1 1
2 EGD 0.473684 0.75
Ligand no: 2; Ligand: NAD; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MJT; Ligand: NAD; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 1mjt.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IG3 VIB 0.005342 0.42142 5.32319
2 4HJY NAG NAG NAG 0.03263 0.40139 8.25243
3 5EPO TUD 0.009592 0.41862 8.77863
Pocket No.: 2; Query (leader) PDB : 1MJT; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1mjt.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MJT; Ligand: ITU; Similar sites found: 66
This union binding pocket(no: 3) in the query (biounit: 1mjt.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BKJ STI 0.004543 0.42215 1.5873
2 4P25 FUC GAL NAG FUC 0.02064 0.4069 1.65563
3 5W4W 9WG 0.01012 0.42343 2.1148
4 5MW8 ATP 0.003707 0.44592 2.30548
5 5UN9 NHT 0.004651 0.42169 2.30548
6 5JZJ AN2 0.005172 0.4316 2.3569
7 4ZTE 4RL 0.007255 0.41314 2.36967
8 3KRR DQX 0.02313 0.40499 2.37288
9 5LI1 ANP 0.01383 0.40592 2.59366
10 3ZNN FAD 0.04603 0.40423 2.59366
11 5LRT ADP 0.007865 0.44507 2.88184
12 5FAL COA 0.02942 0.41262 2.88184
13 5FAL SKT 0.02942 0.41262 2.88184
14 5HES 032 0.01367 0.40119 3.25733
15 5TDF ADP 0.006676 0.42672 3.45821
16 4M69 ANP 0.006505 0.42919 3.53357
17 1E1M FAD 0.02012 0.42657 3.7464
18 5MY8 RXZ 0.0149 0.42014 3.7464
19 5GVL PLG 0.04485 0.41509 3.7464
20 5GVL GI8 0.04485 0.41509 3.7464
21 4N1T 2GD 0.02542 0.40269 3.77358
22 5LVP ATP 0.008548 0.407 3.85852
23 1RE8 BD2 0.02526 0.41759 4.03458
24 4WB6 ATP 0.01648 0.41288 4.03458
25 4L9I 8PR 0.03248 0.40588 4.03458
26 5MJA 7O3 0.01067 0.40045 4.03458
27 1EZ4 NAD 0.02434 0.41772 4.08805
28 3G5D 1N1 0.01008 0.4374 4.1958
29 1G8K MGD 0.02591 0.42591 4.32277
30 4TWP AXI 0.02655 0.41239 4.42804
31 4EN4 GT0 0.04228 0.40395 4.80769
32 4EN4 GT1 0.04228 0.40395 4.80769
33 4USF 6UI 0.006603 0.42533 4.93421
34 3PE2 E1B 0.0113 0.44129 5.04451
35 2O3Z AI7 0.008204 0.4587 5.16605
36 5BVE 4VG 0.01538 0.44535 5.18732
37 1OUK 084 0.02025 0.44033 5.18732
38 1VJY 460 0.003049 0.44439 5.28053
39 4XV1 904 0.01061 0.4062 5.47945
40 4YEF 4CQ 0.04643 0.40044 5.61798
41 4CQE CQE 0.007055 0.43764 5.7554
42 5UWR GNP 0.006639 0.42694 5.76369
43 5UWT GNP 0.007948 0.42127 5.76369
44 5DI9 GNP 0.009425 0.41757 5.76369
45 5UWI GNP 0.008833 0.41594 5.76369
46 3O6M PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.006924 0.41462 5.93607
47 3RY8 FLC 0.01591 0.41571 5.95611
48 5JCA FAD 0.03647 0.40271 6.33803
49 5JXZ ISJ 0.007802 0.41982 7.78098
50 4OYA 1VE 0.03603 0.41511 7.78098
51 5JY4 ISC 0.009638 0.41015 7.78098
52 5JXZ ISC 0.01271 0.40104 7.78098
53 3P3G 3P3 0.00235 0.45581 8
54 3P3G UKW 0.00235 0.45581 8
55 4P8O 883 0.01155 0.40322 8.02139
56 4P5Z Q7M 0.00625 0.45931 8.03324
57 5EYP LOC 0.002451 0.45227 8.06916
58 5EXK 5AD 0.008705 0.40312 8.1571
59 5MZY 8EZ 0.01032 0.42561 8.30189
60 5C5H 4YB 0.01111 0.41256 9.27152
61 4FC7 COA 0.04412 0.41993 10.1083
62 4R81 FMN 0.01553 0.4121 10.1942
63 4MNS 2AX 0.02681 0.40647 10.6918
64 5DEY 59T 0.01273 0.40567 11.1111
65 3ZW2 GLA NAG GAL FUC 0.01507 0.4221 14.9425
66 3ZW2 NAG GAL FUC 0.01791 0.40566 14.9425
Pocket No.: 4; Query (leader) PDB : 1MJT; Ligand: ITU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1mjt.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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