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...
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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 (49)
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 3MEE - T27 C22 H18 N6 Cc1cc(cc(c....
4 4WE1 - 3LQ C23 H17 N3 O4 c1ccc(c(c1....
5 1C1B - GCA C19 H26 N2 O3 CCOCN1C(=C....
6 2RKI - TT1 C20 H16 Cl N3 S2 c1ccc(cc1)....
7 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
8 2ZD1 - T27 C22 H18 N6 Cc1cc(cc(c....
9 3MED - 65B C20 H15 Br N6 O Cc1cc(cc(c....
10 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
11 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
12 2HNY ic50 = 1165 nM NVP C15 H14 N4 O Cc1ccnc2c1....
13 3MEC - 65B C20 H15 Br N6 O Cc1cc(cc(c....
14 2YNF - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
15 3QIP - NVP C15 H14 N4 O Cc1ccnc2c1....
16 2HND - NVP C15 H14 N4 O Cc1ccnc2c1....
17 4KV8 ic50 = 17 nM 1WT C25 H24 N5 O3 CCN1c2c(cc....
18 4IFY - T27 C22 H18 N6 Cc1cc(cc(c....
19 1C1C - 612 C16 H26 N2 O3 S CCOCN1C(=C....
20 3DLE ic50 = 2 nM GFA C21 H16 Cl N O3 c1ccc(cc1)....
21 1RTH ic50 = 0.4 uM U05 C15 H14 N4 O3 CCN1c2cc(c....
22 2YNG - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
23 4G1Q - T27 C22 H18 N6 Cc1cc(cc(c....
24 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
25 4IG3 - T27 C22 H18 N6 Cc1cc(cc(c....
26 4IDK - 1FE C9 H10 N4 O2 c1cc2c(cc1....
27 3DYA ic50 = 3 nM PZL C19 H10 Br Cl F N5 O c1cc(c(c(c....
28 2IAJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
29 4IG0 - 1FG C21 H22 N4 O2 CN(CC1=NC(....
30 2OPS - HBQ C14 H17 F N2 O3 CC[C@H]1C(....
31 4IFV - T27 C22 H18 N6 Cc1cc(cc(c....
32 4KFB - T27 C22 H18 N6 Cc1cc(cc(c....
33 1JKH - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
34 3DOL - GWI C26 H21 Cl2 N3 O6 S CCC(=O)NS(....
35 2YNI - CXD C18 H10 Cl3 F N4 O2 c1cc(c(c(c....
36 5VQW ic50 = 0.4 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
37 3DLG ic50 = 1.2 nM GWE C23 H19 Cl F4 N2 O5 S Cc1cc(ccc1....
38 5VQS ic50 = 1.2 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
39 1EP4 - S11 C20 H20 Cl2 N4 O2 S CC(C)c1c(n....
40 1FK9 - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
41 1S1T - UC1 C17 H18 Cl N O2 S Cc1c(cco1)....
42 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
43 2RF2 ic50 = 3.6 nM MRX C13 H14 Br N3 O3 S c1cc2c(cc1....
44 4I7F ic50 = 100 nM NVE C27 H33 N4 O5 P CCN1c2c(cc....
45 4I2P - G73 C23 H21 N7 O Cc1cc(cc(c....
46 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
47 2YKN - YKN C13 H9 F2 N3 O S Cc1ccnc(n1....
48 1JLA - TNK C22 H24 N2 O3 CC(C)C1=C(....
49 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 52 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 52 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: 124
This union binding pocket(no: 1) in the query (biounit: 3dlg.bio1) has 60 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WGF HX2 0.04253 0.42847 1.46341
2 4ISK UMP 0.03842 0.42038 1.89394
3 2JG1 ANP 0.03982 0.40432 2.42424
4 3GC8 B45 0.02611 0.40548 2.43243
5 4YVN EBS 0.01036 0.46326 2.5
6 1I1E DM2 0.0478 0.4224 2.5
7 1JPA ANP 0.003049 0.49148 2.5641
8 5MRH Q9Z 0.01069 0.45511 2.72727
9 5B6D C5P 0.04597 0.40668 2.76923
10 5JDA AMP 0.01268 0.45626 2.78552
11 5AWM ANP 0.04561 0.41627 2.79188
12 5MX4 HPA 0.0188 0.44501 3.00429
13 4KBA 1QM 0.004017 0.47873 3.02115
14 1SN0 T44 0.03038 0.42247 3.07692
15 3ZJX BOG 0.02674 0.43994 3.11419
16 4IAW LIZ 0.02532 0.43035 3.19149
17 1WS1 BB2 0.04561 0.40686 3.20513
18 1VAY AZA 0.04386 0.42589 3.48432
19 1NW4 IMH 0.03438 0.42674 3.62319
20 1GT4 UNA 0.006256 0.45113 3.77358
21 5KR7 6X9 0.03685 0.42139 3.81471
22 1GPM AMP 0.01878 0.43439 3.86364
23 1YFS ALA 0.04052 0.42728 3.86364
24 5BU2 ADP 0.04778 0.41186 3.86364
25 4AT3 LTI 0.01694 0.40018 4.01338
26 2POC UD1 0.02324 0.43629 4.08719
27 4BG4 ADP 0.01822 0.42115 4.09091
28 5H2U 1N1 0.04036 0.40676 4.11985
29 4Y8D 49J 0.04596 0.40388 4.28571
30 2DPY ADP 0.0256 0.43805 4.3379
31 2ZJ5 ADP 0.03012 0.43602 4.54545
32 1WDK NAD 0.01097 0.42034 4.64286
33 4O9S 2RY 0.004184 0.43368 4.65116
34 3GRU AMP 0.02889 0.40103 4.74576
35 4WCX MET 0.003686 0.47535 4.77273
36 2J3M PRI 0.0239 0.40482 4.77273
37 4K55 H6P 0.001793 0.51843 4.83871
38 4H2X G5A 0.04276 0.40278 4.85437
39 3JU6 ANP 0.01698 0.44827 4.86486
40 5XVQ 8GC 0.04456 0.41821 4.92958
41 4WOV 3SM 0.04126 0.41531 5.04732
42 5HZX 2GE 0.02874 0.42733 5.11364
43 4UY1 TJM 0.04689 0.4123 5.34351
44 5U6C 7YS 0.02028 0.41324 5.39683
45 5VAD PRO 0.02742 0.42149 5.45455
46 4XH0 ADP 0.0361 0.43162 5.45906
47 1GMN IDS SGN IDS SGN IDS 0.02378 0.43579 5.46448
48 4XTX 590 0.008713 0.41011 5.55556
49 2D6M LBT 0.004676 0.47968 5.66038
50 3NZ1 3NY 0.02686 0.43016 5.74713
51 4RYV ZEA 0.004942 0.46899 5.80645
52 3P7N FMN 0.01259 0.42905 5.81395
53 1IA9 ANP 0.03957 0.40446 6.07143
54 2G30 ALA ALA PHE 0.00002252 0.62717 6.20155
55 1D2N ANP 0.03769 0.40289 6.25
56 5HQ0 LZ9 0.02772 0.4094 6.29139
57 3E3U NVC 0.01493 0.43531 6.59898
58 4HNN LYS 0.04593 0.42612 6.6474
59 2AZ5 307 0.04693 0.40342 6.75676
60 3BBH SFG 0.02883 0.41416 6.82927
61 4QAC KK3 0.02892 0.4034 6.91244
62 4CFU 2WC 0.02893 0.42027 6.93069
63 1V0O INR 0.04342 0.40245 6.94444
64 4BCN T9N 0.02542 0.42663 7
65 5TVF CGQ 0.04385 0.41387 7.05882
66 2QHS OCA 0.02261 0.43304 7.173
67 3TAY MN0 0.02234 0.40379 7.36196
68 1HXD BTN 0.005188 0.45152 7.47664
69 2Z6C FMN 0.02513 0.41426 7.75194
70 4YEE 4CQ 0.04484 0.42293 7.77778
71 1KZN CBN 0.03769 0.40551 7.80488
72 5UDS ATP 0.04131 0.41865 8.04196
73 2QHV OC9 0.03986 0.42311 8.09524
74 1W6O LAT 0.04146 0.41921 8.20895
75 1W6P NDG GAL 0.02769 0.41916 8.20895
76 4USI ATP 0.03227 0.40362 8.44156
77 3JQ3 ADP 0.0125 0.44709 8.46994
78 4KS7 X4Z 0.01871 0.41225 8.56164
79 1UNH IXM 0.02851 0.42396 8.65385
80 2GJ8 ALF GDP 0.02271 0.40117 8.72093
81 5DXE EST 0.0476 0.40884 8.81226
82 1S4M LUM 0.02247 0.40138 8.87372
83 1WPY BTN 0.004529 0.42946 8.93617
84 4DSU BZI 0.00003088 0.61417 8.99471
85 3LRE ADP 0.02766 0.43799 9.01408
86 4RHS SIA SIA GAL 0.02693 0.42333 9.01639
87 5FUI APY 0.01861 0.40997 9.09091
88 2BJ4 OHT 0.02714 0.40984 9.12698
89 3UUD EST 0.03961 0.41307 9.16335
90 2DXU BT5 0.01289 0.40097 9.3617
91 1G27 BB1 0.04796 0.40029 9.52381
92 1QKQ MAN 0.003647 0.4738 9.85915
93 4RRG A3T 0.01189 0.43028 9.92908
94 2Q1H AS4 0.02822 0.41176 10
95 2W5P CL8 0.03697 0.42572 10.0671
96 4BCM T7Z 0.03263 0.43199 10.3053
97 5N2D 8J8 0.02196 0.41715 10.4167
98 1I7M CG 0.03351 0.42736 10.4478
99 1I7M PUT 0.02678 0.4261 10.4478
100 4WOE ADP 0.0029 0.49487 10.4545
101 3EFS BTN 0.005598 0.44633 10.7296
102 2BVE PH5 0.02559 0.43213 10.9244
103 4LH7 NMN 0.01176 0.45943 11.1455
104 1DZK PRZ 0.01068 0.43929 11.465
105 4W9N TCL 0.0446 0.42623 11.5044
106 1C4V IH2 0.03394 0.40778 11.9691
107 2A2X NA9 0.03531 0.40693 11.9691
108 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 0.004803 0.43382 12.766
109 5H9Q TD2 0.001891 0.49709 12.9032
110 4XT2 43L 0.0236 0.40754 13.6752
111 5EPK 5R0 PHE ALA LEU ELY 5R5 0.04106 0.40923 14.5455
112 2OKL BB2 0.03264 0.41144 15.1351
113 2WBV SIA 0.007608 0.46941 15.873
114 2J9D AMP 0.03463 0.41013 15.9664
115 4EES FMN 0.02898 0.40846 17.3913
116 3UYW TAU 0.03787 0.43199 17.757
117 5KO1 6UY 0.03349 0.41381 19.4346
118 2XG5 EC5 0.02212 0.42609 20.2312
119 2XG5 EC2 0.02212 0.42609 20.2312
120 1N9L FMN 0.02915 0.41106 21.1009
121 2V0U FMN 0.01397 0.42684 21.9178
122 5EFW FMN 0.01584 0.42415 22.069
123 5DJU FMN 0.02723 0.40978 22.9508
124 1M2Z BOG 0.003785 0.51439 42.8571
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