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Receptor
PDB id Resolution Class Description Source Keywords
5K14 2.4 Å EC: 2.7.7.49 HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH A 2,6-DIFLUOROPH ANALOG HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 GRSUBTYPE B (ISOLATE HXB2) HIV-1 REVERSE TRANSCRIPTASE NNRTI INHIBITOR COMPLEX TRANTRANSFERASE INHIBITOR COMPLEX
Ref.: NOVEL (2,6-DIFLUOROPHENYL)(2-(PHENYLAMINO)PYRIMIDIN METHANONES WITH RESTRICTED CONFORMATION AS POTENT NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS AGA HIV-1. EUR.J.MED.CHEM. V. 122 185 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IB1 A:601;
Valid;
none;
submit data
366.321 C19 H12 F2 N4 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DLG 2.2 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW564511. HIV-1 M:B_HXB2R HIV-1 REVERSE TRANSCRIPTASE AIDS NNRTI GW564511 DRUG RESISTANCE TRANSFERASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE IMPROVED DRUG RESISTANCE PROFILE OF NEW GENERATION BENZOPHENONE NON-NUCLEOSIDE HIV-1 REVERSE TRANSCRIPTASE INHIBITORS. J.MED.CHEM. V. 51 5000 2008
Members (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KO0 - JLJ C17 H18 N4 O2 CC(=CCOc1c....
2 2BE2 ic50 = 0.002 uM R22 C20 H20 I N O3 S Cc1cc(cc(c....
3 6C0J - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
4 3MEE - T27 C22 H18 N6 Cc1cc(cc(c....
5 4WE1 - 3LQ C23 H17 N3 O4 c1ccc(c(c1....
6 1C1B - GCA C19 H26 N2 O3 CCOCN1C(=C....
7 2RKI - TT1 C20 H16 Cl N3 S2 c1ccc(cc1)....
8 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
9 2ZD1 - T27 C22 H18 N6 Cc1cc(cc(c....
10 6DUG ic50 = 5.4 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
11 6C0K - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
12 3MED - 65B C20 H15 Br N6 O Cc1cc(cc(c....
13 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
14 6C0O - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
15 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
16 2HNY ic50 = 1165 nM NVP C15 H14 N4 O Cc1ccnc2c1....
17 3MEC - 65B C20 H15 Br N6 O Cc1cc(cc(c....
18 2YNF - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
19 3QIP - NVP C15 H14 N4 O Cc1ccnc2c1....
20 2HND - NVP C15 H14 N4 O Cc1ccnc2c1....
21 6C0L - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
22 4KV8 ic50 = 17 nM 1WT C25 H24 N5 O3 CCN1c2c(cc....
23 4IFY - T27 C22 H18 N6 Cc1cc(cc(c....
24 1C1C - 612 C16 H26 N2 O3 S CCOCN1C(=C....
25 3DLE ic50 = 2 nM GFA C21 H16 Cl N O3 c1ccc(cc1)....
26 6DUH ic50 = 38 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
27 6C0R ic50 = 31 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
28 1RTH ic50 = 0.4 uM U05 C15 H14 N4 O3 CCN1c2cc(c....
29 2YNG - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
30 4G1Q - T27 C22 H18 N6 Cc1cc(cc(c....
31 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
32 4IG3 - T27 C22 H18 N6 Cc1cc(cc(c....
33 4IDK - 1FE C9 H10 N4 O2 c1cc2c(cc1....
34 3DYA ic50 = 3 nM PZL C19 H10 Br Cl F N5 O c1cc(c(c(c....
35 6ELI - BA5 C10 H9 N3 O4 COC(=O)C1=....
36 2IAJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 4IG0 - 1FG C21 H22 N4 O2 CN(CC1=NC(....
38 2OPS - HBQ C14 H17 F N2 O3 CC[C@H]1C(....
39 4IFV - T27 C22 H18 N6 Cc1cc(cc(c....
40 4KFB - T27 C22 H18 N6 Cc1cc(cc(c....
41 1JKH - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
42 3DOL - GWI C26 H21 Cl2 N3 O6 S CCC(=O)NS(....
43 2YNI - CXD C18 H10 Cl3 F N4 O2 c1cc(c(c(c....
44 6C0P - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
45 5VQW ic50 = 0.4 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
46 3DLG ic50 = 1.2 nM GWE C23 H19 Cl F4 N2 O5 S Cc1cc(ccc1....
47 5VQS ic50 = 1.2 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
48 1EP4 - S11 C20 H20 Cl2 N4 O2 S CC(C)c1c(n....
49 1FK9 - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
50 6AOC - ZW2 C13 H10 N2 O3 S c1ccc(cc1)....
51 6CGF - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
52 1S1T - UC1 C17 H18 Cl N O2 S Cc1c(cco1)....
53 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
54 2RF2 ic50 = 3.6 nM MRX C13 H14 Br N3 O3 S c1cc2c(cc1....
55 4I7F ic50 = 100 nM NVE C27 H33 N4 O5 P CCN1c2c(cc....
56 6DUF ic50 = 7.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
57 4I2P - G73 C23 H21 N7 O Cc1cc(cc(c....
58 6C0N ic50 = 4.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
59 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
60 2YKN - YKN C13 H9 F2 N3 O S Cc1ccnc(n1....
61 1JLA - TNK C22 H24 N2 O3 CC(C)C1=C(....
62 3BGR - T27 C22 H18 N6 Cc1cc(cc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IB1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IB1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DLG; Ligand: GWE; Similar sites found with APoc: 376
This union binding pocket(no: 1) in the query (biounit: 3dlg.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 5XIO HFG 1.36364
3 2VL1 GLY GLY 1.47679
4 5VKM GAL SIA 1.54321
5 1RYD GLC 1.55039
6 5W75 SUC 1.78571
7 3EUF BAU 1.82927
8 5LY1 PPI 1.83727
9 4UXL 5P8 1.86335
10 2A9W UMP 1.89394
11 4ISK UMP 1.89394
12 1NCE UMP 1.89394
13 1ZPR UMP 1.89394
14 6CDZ UMP 1.90114
15 5MJA 7O3 1.96721
16 1SBR VIB 2
17 5Y86 HRM 2.04545
18 5ZTN CUR 2.0979
19 4MOB ADP 2.10843
20 2GQR ADP 2.1097
21 4RPM HXC 2.21675
22 5CX6 CDP 2.27273
23 4DC2 ADE 2.27273
24 4CLR FDB 2.27273
25 5LUN OGA 2.27273
26 2XOC ADP 2.29885
27 5YJS SAL 2.30769
28 1ELI PYC 2.31362
29 6GIN IR2 2.32558
30 4PXE GLV 2.32558
31 4KYS VIB 2.34192
32 2VDF OCT 2.37154
33 4UCI ADN 2.40964
34 4G17 0VN 2.42424
35 6AC9 ANP 2.43243
36 1OUK 084 2.45902
37 4LOO SB4 2.49307
38 1I1E DM2 2.5
39 4YVN EBS 2.5
40 1SW1 PBE 2.54545
41 1JPA ANP 2.5641
42 4P9Z NMI PTR 02K ASN NH2 2.5641
43 1C3X 8IG 2.63158
44 2CXG GLC GLC 2.67857
45 3ACL 3F1 2.7027
46 5EH0 5NW 2.71318
47 4C2C ALA ALA ALA 2.72727
48 5MRH Q9Z 2.72727
49 1B4N GUA 2.72727
50 2H8H H8H 2.72727
51 4YZ5 SLT 2.72727
52 2YIV NBN 2.72727
53 3GGF GVD 2.72727
54 5TSH ANP 2.72727
55 1KJ1 MAN 2.75229
56 5JDA AMP 2.78552
57 5AWM ANP 2.79188
58 5LFV SIA GAL NAG 2.83912
59 5OF1 SAL 2.85714
60 3MF2 AMP 2.89017
61 3CXO 1N5 2.89157
62 3KVY URA 2.91262
63 6GNO XDI 2.96296
64 5DG2 GAL GLC 2.96296
65 2ET1 GLV 2.98507
66 6F4W FMC 3.00429
67 4KBA 1QM 3.02115
68 5W4W 9WG 3.02115
69 1JG0 UMP 3.0303
70 3I9U DTU 3.04183
71 6F3G CJN 3.05085
72 6FOF LAT 3.06122
73 4WHZ 3NL 3.11688
74 1F9V ADP 3.17003
75 1WLJ U5P 3.1746
76 4BXF AKG 3.18182
77 3R4S SLB 3.18182
78 5OKT 9XK 3.18471
79 1SDW IYT 3.18471
80 4IAW LIZ 3.19149
81 1RL4 BRR 3.19149
82 5EEH P9P 3.19149
83 6G33 5ID 3.24484
84 5OM2 DXT 3.25203
85 3PTG 932 3.30579
86 5N6N SUC 3.33333
87 4FF8 14S 3.40557
88 5J75 6GQ 3.40909
89 1VAY AZA 3.48432
90 1USR SIA 3.52423
91 1USR SIA WIA 3.52423
92 3CBC DBS 3.53535
93 4FBL SPD 3.55872
94 4RT1 C2E 3.57143
95 4YBN FAD 3.57143
96 1NW4 IMH 3.62319
97 2YIP YIO 3.62319
98 5L2R MLA 3.63636
99 5YSN 5AD 3.63636
100 4GCZ FMN 3.63636
101 5XQW 8EU 3.68664
102 3WV6 GAL BGC 3.71622
103 5TZO 7V7 3.7234
104 3VV1 GAL FUC 3.75
105 1GT4 UNA 3.77358
106 1UYY BGC BGC 3.81679
107 5F6U 5VK 3.82166
108 2QLU ADE 3.82166
109 4WNP 3RJ 3.83275
110 5HWV MBN 3.84615
111 1GPM AMP 3.86364
112 1YFS ALA 3.86364
113 6E1Q CFA 3.86364
114 3QPB URA 3.90071
115 5TQZ GLC 4
116 2IU8 PLM 4.01069
117 2POC UD1 4.08719
118 5OES ADP 4.09091
119 4BG4 ADP 4.09091
120 3UEC ALA ARG TPO LYS 4.10959
121 3HCH RSM 4.10959
122 5H2U 1N1 4.11985
123 4WVW SLT 4.16667
124 5YZ2 AMP 4.16667
125 3G2Y GF4 4.18251
126 4DDY DN6 4.18251
127 1F6D UDP 4.25532
128 4Y8D 49J 4.28571
129 3F7Z 34O 4.28571
130 3WD6 GSH 4.29688
131 1W6F ISZ 4.31655
132 4LOC BTN 4.31818
133 4I9B NAD 4.31818
134 3NV3 GAL NAG MAN 4.34783
135 4ITH RCM 4.42177
136 1N5S ADL 4.46429
137 1B5E DCM 4.47154
138 5A89 ADP 4.48718
139 5A89 FMN 4.48718
140 3AB4 THR 4.49438
141 4I6H 1C8 4.54545
142 1QFT HSM 4.57143
143 3ZRM ZRM 4.58221
144 3BJE URA 4.58453
145 3CM2 X23 4.61538
146 4RF7 ARG 4.64286
147 4O9S 2RY 4.65116
148 3OQJ 3CX 4.66926
149 2YKL NLD 4.71698
150 5L9V OGA 4.7619
151 4WCX MET 4.77273
152 1G51 AMP 4.77273
153 5A86 D7E 4.77707
154 4K55 H6P 4.83871
155 4H2X G5A 4.85437
156 1O9U ADZ 4.85714
157 3JU6 ANP 4.86486
158 4OUJ LBT 4.88599
159 5XHA FRU 5
160 1V3S ATP 5
161 5N0L ILE 5.03145
162 5NLD LBT 5.03597
163 4WOV 3SM 5.04732
164 3DOO SKM 5.05415
165 5Y4R C2E 5.10204
166 5HZX 2GE 5.11364
167 3PPQ CHT 5.14469
168 5KJW 53C 5.15223
169 1QY1 PRZ 5.17241
170 3GD9 GLC BGC BGC BGC 5.17711
171 1PS6 4TP 5.18293
172 1IS3 LAT 5.18518
173 5HZ9 5M8 5.18518
174 3FN0 TRP ASN TRP PHE ASP ILE THR ASN LYS 5.18868
175 4CLI 5P8 5.19878
176 5DYO FLU 5.22727
177 4YMJ 4EJ 5.26316
178 5D9G GLU ASN LEU TYR PHE GLN 5.28455
179 2I74 MAN MAN MAN MAN 5.29101
180 5JJU AMP 5.29412
181 1J3I UMP 5.35714
182 1F5F DHT 5.36585
183 2YMZ LAT 5.38462
184 5U6C 7YS 5.39683
185 5VAD PRO 5.45455
186 2GVJ DGB 5.45455
187 4XH0 ADP 5.45906
188 6EWZ APC 5.48523
189 3I8T LBT 5.4878
190 4RD0 GDP 5.54217
191 4XTX 590 5.55556
192 6F9G PUT 5.60748
193 4YEF 4CQ 5.61798
194 2D6M LBT 5.66038
195 2V8L GLC GLC GLC GLC GLC GLC GLC 5.66038
196 3NZ1 3NY 5.74713
197 4RYV ZEA 5.80645
198 4CS9 AMP 5.82011
199 4MPO AMP 5.88235
200 4IJ6 SEP 5.89286
201 4JGP PYR 5.99078
202 3MYZ TFX 6
203 2Y65 ADP 6.0274
204 1GU3 BGC BGC BGC BGC BGC 6.04027
205 4NZ6 DLY 6.07029
206 2R0H CTO 6.09756
207 3WH2 FLC 6.12245
208 5G48 1FL 6.14973
209 2HK9 SKM 6.18182
210 43CA NPO 6.19469
211 2G30 ALA ALA PHE 6.20155
212 6GU6 1QK 6.29139
213 5HQ0 LZ9 6.29139
214 5K21 6QF 6.38298
215 1TSD UMP 6.41509
216 1TLC DGP 6.41509
217 3HMO STU 6.43275
218 5EJL C2E 6.45161
219 4XDA ADP 6.47249
220 1O6B ADP 6.50888
221 5TCI MLI 6.52174
222 4P86 5GP 6.55738
223 4JCA CIT 6.58683
224 1LSH PLD 6.59091
225 4OCT AKG 6.59091
226 4P83 U5P 6.59341
227 3E3U NVC 6.59898
228 1A78 TDG 6.71642
229 1UMZ BGC BGC XYS BGC XYS GAL 6.83453
230 4QAC KK3 6.91244
231 4CFU 2WC 6.93069
232 1V0O INR 6.94444
233 6GUE FB8 6.95364
234 2CBO TH2 6.95652
235 4ZJS 4P0 6.95652
236 5H9P TD2 6.96203
237 6F5U CQN 6.9697
238 4BCQ TJF 6.97674
239 4BCN T9N 7
240 5T7I LAT NAG GAL 7.09677
241 3QXV MTX 7.14286
242 2QHS OCA 7.173
243 3BP1 GUN 7.24138
244 3T4L ZEA 7.40741
245 3PE2 E1B 7.4184
246 1IIU RTL 7.47126
247 1HXD BTN 7.47664
248 4B2D SER 7.48175
249 4QYN RTL 7.5188
250 4GLW NMN 7.54098
251 2Z3U CRR 7.76471
252 4AU8 Z3R 7.77027
253 4YEE 4CQ 7.77778
254 1KZN CBN 7.80488
255 4R38 RBF 7.85714
256 1MFI FHC 7.89474
257 4L9Z OXL 7.9646
258 1RZM E4P 7.98817
259 2WEL K88 8
260 1OFZ FUL 8.01282
261 6CZI 38E 8.03571
262 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 8.04598
263 1VBO MAN MAN MAN 8.05369
264 1VBO MAN 8.05369
265 2QHV OC9 8.09524
266 5H5F SAM 8.11966
267 1T0S BML 8.13953
268 1BC5 ACE ASN TRP GLU THR PHE 8.17844
269 1OFL NGK GCD 8.18182
270 2H5Z CTO 8.19672
271 1SLT NDG GAL 8.20895
272 1GZW GAL BGC 8.20895
273 1W6O LAT 8.20895
274 1W6P NDG GAL 8.20895
275 3OYW TDG 8.20895
276 5VNF VAL THR SER VAL VAL 8.28025
277 4IGQ THR M3L GLN 8.33333
278 3WG3 A2G GAL NAG FUC 8.42697
279 4USI ATP 8.44156
280 3JQ3 ADP 8.46994
281 5O2D 9HH 8.5
282 3GD8 GOL 8.52018
283 5FPE 3TR 8.52713
284 4KS7 X4Z 8.56164
285 3LGS ADE 8.61423
286 2TPI ILE VAL 8.62069
287 2Z77 HE7 8.63309
288 1UNH IXM 8.65385
289 5KJZ PCG 8.66667
290 2PIE GLU LEU LYS TPO GLU ARG TYR 8.69565
291 4PTN GXV 8.74636
292 5Y80 IRE 8.78378
293 4XCB AKG 8.81226
294 3WUD GLC GAL 8.82353
295 1WPY BTN 8.93617
296 5OCG 9R5 8.99471
297 5FUI APY 9.09091
298 6G5J EM8 9.09091
299 6MJ7 ARG 9.09091
300 4NAE 1GP 9.09091
301 1MH5 HAL 9.13043
302 3KYG 5GP 5GP 9.2511
303 5YF9 NIO 9.43953
304 1KGI T4A 9.44882
305 4QAR ADE 9.45274
306 3UW5 MAA CHG PRO 0DQ 9.48276
307 1QKQ MAN 9.85915
308 1LNX URI 9.87654
309 3ZGJ RMN 9.97305
310 1ULE GLA GAL NAG 10
311 3VSV XYS 10
312 2W5P CL8 10.0671
313 5M6N 7H9 10.1695
314 5O96 SAM 10.2041
315 4BCM T7Z 10.3053
316 2O66 FLC 10.3704
317 4M6T SAM 10.3825
318 6FA4 D1W 10.4046
319 5N2D 8J8 10.4167
320 4MTI 2DX 10.4348
321 1I7M PUT 10.4478
322 3DZ6 PUT 10.4478
323 4WOE ADP 10.4545
324 5LMK 6ZK 10.4651
325 1X0P FAD 10.4895
326 6CC0 EWM 10.5485
327 3M3E GAL A2G NPO 10.559
328 4Z3E GAL NGA GLA BGC GAL 10.6061
329 3H0L ADP 10.6383
330 3EFS BTN 10.7296
331 2BVE PH5 10.9244
332 2PFC PLM 10.929
333 3TTZ 07N 11.1111
334 1NU4 MLA 11.3402
335 2J9L ATP 11.3514
336 1DZK PRZ 11.465
337 4W9N TCL 11.5044
338 4IEN GDP 11.6564
339 5NIU 8YZ 11.7188
340 1PVC ILE SER GLU VAL 11.7647
341 1YQC GLV 11.7647
342 3SAO DBH 11.875
343 3O0G 3O0 12.0805
344 1Y7P RIP 12.1076
345 2PR5 FMN 12.1212
346 4LO2 GAL BGC 12.2449
347 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 12.766
348 5H9Q TD2 12.9032
349 3UW4 MAA CHG PRO 0DQ 13.0435
350 4LO6 SIA GAL 13.1579
351 2FKA BEF 13.1783
352 1ZZ7 S0H 13.6364
353 6FLZ MMA 13.8889
354 5IFK HPA 14.3182
355 6E2B PT7 14.4737
356 1R1Q ACE ARG GLU PTR VAL ASN VAL 15
357 3ZXE PGZ 15.0376
358 5BVS EIC 15.1515
359 3RMK BML 15.6627
360 6CI9 F3V 15.8301
361 2WBV SIA 15.873
362 2J9D AMP 15.9664
363 2J9D ADP 15.9664
364 5UPK ANP 16.6667
365 4Y24 TD2 17.5325
366 3UYW TAU 17.757
367 3RF4 FUN 18.1034
368 2AGC DAO 18.5185
369 5KO1 6UY 19.4346
370 2ZMF CMP 19.5767
371 3PNA CMP 20.7792
372 3GFS FMN 22.4138
373 5KEW 6SB 28.7234
374 3IWD M2T 29.4118
375 3LQV ADE 33.3333
376 5L9B AKG 42.1053
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