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Receptor
PDB id Resolution Class Description Source Keywords
5N2F 1.7 Å NON-ENZYME: OTHER STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX HOMO SAPIENS PD-L1 PD-1 SMALL-MOLECULE INHIBITOR IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITORS OF THE PROGRAMMED CELL DEATH-1/PROGRAMMED DEATH-LIGAND 1 (PD-1/PD-L1) INTE VIA TRANSIENTLY INDUCED PROTEIN STATES AND DIMERIZA PD-L1. J. MED. CHEM. V. 60 5857 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8HW B:201;
Valid;
none;
ic50 = 80 nM
497.487 C27 H25 F2 N O6 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N2F 1.7 Å NON-ENZYME: OTHER STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX HOMO SAPIENS PD-L1 PD-1 SMALL-MOLECULE INHIBITOR IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITORS OF THE PROGRAMMED CELL DEATH-1/PROGRAMMED DEATH-LIGAND 1 (PD-1/PD-L1) INTE VIA TRANSIENTLY INDUCED PROTEIN STATES AND DIMERIZA PD-L1. J. MED. CHEM. V. 60 5857 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5N2F ic50 = 80 nM 8HW C27 H25 F2 N O6 Cc1c(cccc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5N2F ic50 = 80 nM 8HW C27 H25 F2 N O6 Cc1c(cccc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5N2F ic50 = 80 nM 8HW C27 H25 F2 N O6 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8HW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8HW 1 1
2 8YZ 0.448529 0.738462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N2F; Ligand: 8HW; Similar sites found with APoc: 197
This union binding pocket(no: 1) in the query (biounit: 5n2f.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6B79 ORA None
2 5NLD LBT None
3 1ULE GLA GAL NAG None
4 5GLT BGC GAL NAG GAL None
5 3WG3 A2G GAL NAG FUC None
6 3OYW TDG None
7 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
8 1A78 TDG None
9 3EFS BTN None
10 5Y4R C2E None
11 6A63 LAT None
12 2ZHL NAG GAL GAL NAG None
13 4NZ6 DLY None
14 2DXU BT5 None
15 3WV6 GAL BGC None
16 1GT4 UNA None
17 1KGI T4A None
18 5K21 6QF None
19 3I8T LBT None
20 3WV6 GAL GLC None
21 1SLT NDG GAL None
22 4YJK URA None
23 3NV3 GAL NAG MAN None
24 2Z77 HE7 None
25 5NFB 8VT None
26 1V3S ATP None
27 1WPY BTN None
28 5H9P TD2 None
29 2GQS C2R None
30 1TT8 PHB None
31 1B09 PC None
32 5A89 FMN None
33 5A89 ADP None
34 4JGP PYR None
35 2YKL NLD 1.38889
36 1QKQ MAN 1.6129
37 5TV6 PML 1.6129
38 4YLZ LAT NAG GAL 1.6129
39 5TVA COA 1.6129
40 1QY1 PRZ 1.6129
41 3RWP ABQ 2.41935
42 2YMZ LAT 2.41935
43 2VFT SOR 2.41935
44 4Y24 TD2 2.41935
45 1UYY BGC BGC 3.22581
46 5N0L ILE 3.22581
47 4PXE GLV 3.22581
48 6GNO XDI 4.03226
49 3CBC DBS 4.03226
50 4FFG 0U8 4.03226
51 5A07 GDP 4.03226
52 5AE2 FAD 4.03226
53 4DXD 9PC 4.03226
54 5TUF TDC 4.03226
55 4HWT 1B2 4.03226
56 1DZK PRZ 4.03226
57 2E0N SAH 4.03226
58 1SBR VIB 4.03226
59 5AE2 FYC 4.03226
60 2Y6Q I7T 4.03226
61 2OVW CBI 4.03226
62 1PZM 5GP 4.03226
63 5KJW 53C 4.83871
64 2D6M LBT 4.83871
65 4RF7 ARG 4.83871
66 5DG2 GAL GLC 4.83871
67 4IEN GDP 4.83871
68 4YVN EBS 4.83871
69 4ZSI 4R1 4.83871
70 4KBA 1QM 4.83871
71 3WUD GLC GAL 4.83871
72 2JIG PD2 4.83871
73 2PNC CLU 4.83871
74 5LXB 7A9 4.83871
75 1HXD BTN 4.83871
76 3RK1 ATP 4.83871
77 6B5G CQY 4.83871
78 1K0E TRP 5.64516
79 2ICK DMA 5.64516
80 4P8K FAD 5.64516
81 4P8K 38C 5.64516
82 5T7I LAT NAG GAL 5.64516
83 5H2U 1N1 5.64516
84 4H6B 10Y 5.64516
85 4H6B 10X 5.64516
86 2P7Q GG6 5.64516
87 1T3Q MCN 5.64516
88 4EE7 PIS 5.64516
89 6CFC BLG 5.64516
90 1NFS DED 5.64516
91 5OCG 9R5 6.45161
92 6FA4 D1W 6.45161
93 4WOE ADP 6.45161
94 5JSP DQY 6.45161
95 6E08 NAP 6.45161
96 1ZB6 GST 6.45161
97 4D52 GIV 6.45161
98 4FK7 P34 6.45161
99 4D52 GXL 6.45161
100 3QP8 HL0 6.45161
101 3UW5 MAA CHG PRO 0DQ 6.89655
102 4P7U 1PS 7.14286
103 1OFL NGK GCD 7.25806
104 1RJW ETF 7.25806
105 2J5B TYE 7.25806
106 1T0S BML 7.25806
107 4N14 WR7 7.25806
108 1UGX GAL MGC 7.25806
109 4BHN BH9 7.25806
110 3QSB 743 7.25806
111 4ZOH MCN 7.25806
112 5DEQ ARA 7.25806
113 4COQ SAN 7.25806
114 1N62 MCN 7.29167
115 5H9Q TD2 8.06452
116 3ZXE PGZ 8.06452
117 3ZJX BOG 8.06452
118 1N07 FMN 8.06452
119 4ZTD ALA GLY ALA GLY ALA 8.06452
120 6FOF LAT 8.06452
121 3CM2 X23 8.06452
122 3K56 IS3 8.06452
123 2Z5Y HRM 8.06452
124 2V92 ATP 8.06452
125 2V92 AMP 8.06452
126 2Y8L ADP 8.06452
127 5WL1 D3D 8.08081
128 5WL1 CUY 8.08081
129 5XLY C2E 8.73016
130 3VBK COA 8.78049
131 3VBK 0FX 8.78049
132 4W9N TCL 8.87097
133 5TZO 7V7 8.87097
134 1I7E IBS 8.87097
135 3DZ6 PUT 8.87097
136 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 8.87097
137 1PDZ PGA 8.87097
138 5FUI APY 9.09091
139 4MOB ADP 9.67742
140 1RYD GLC 9.67742
141 5HWV MBN 9.67742
142 2J0B UDP 9.67742
143 5YB7 ORN 9.67742
144 3UH0 TSB 9.67742
145 1P19 IMP 10.3175
146 3G08 FEE 10.4839
147 5FWJ MMK 10.4839
148 3RUG DB6 10.4839
149 5M90 JIF 10.4839
150 4RD0 GDP 10.4839
151 5M6N 7H9 11.0169
152 6EWZ APC 11.2903
153 4XPQ FUL 11.2903
154 3IWD M2T 11.7647
155 5OQW A4E 11.811
156 1I7M CG 11.9403
157 1I7M PUT 11.9403
158 2VL1 GLY GLY 12.0968
159 1F5F DHT 12.0968
160 3GUZ PAF 12.0968
161 3T1A 5MA 12.0968
162 1S4P GDP 12.0968
163 4HWS 1B3 12.0968
164 5L2R MLA 12.9032
165 3SAO DBH 12.9032
166 1SDW IYT 12.9032
167 5TVF CGQ 12.9032
168 3SAO NKN 12.9032
169 2CDO GAL AAL GAL AAL GAL AAL 13.125
170 4FE2 AIR 13.7097
171 1U0A BGC BGC BGC BGC 13.7097
172 6C0B PAM 13.7097
173 3UW4 MAA CHG PRO 0DQ 14.1304
174 3A16 PXO 15.0794
175 4U0W 16G 15.3226
176 1UNB PN1 15.3226
177 2QBU SAH 15.3226
178 1H8S AIC 16.129
179 1GPM AMP 16.129
180 6C90 ADP 16.6667
181 1LSH PLD 16.9355
182 4NOS H4B 16.9355
183 3H0L ADP 18.5484
184 43CA NPO 18.8034
185 1G51 AMP 20.1613
186 5L13 6ZE 20.9677
187 1F9V ADP 21.7742
188 4WO4 JLS 23.3871
189 1C5C TK4 23.3871
190 6DZN AE3 23.3871
191 1A8S PPI 24.1935
192 5U98 1KX 25
193 3T0W DIW 26.0163
194 4Z87 GDP 26.6129
195 4F7E 0SH 32.2581
196 2IU8 PLM 33.3333
197 5VNF VAL THR SER VAL VAL 33.871
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