Receptor
PDB id Resolution Class Description Source Keywords
3TEM 1.45 Å EC: 1.10.5.1 QUINONE OXIDOREDUCTASE (NQ02) BOUND TO THE IMIDAZOACRIDIN-6- HOMO SAPIENS OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: NOVEL INHIBITORS OF NRH:QUINONE OXIDOREDUCTASE 2 (N CRYSTAL STRUCTURES, BIOCHEMICAL ACTIVITY, AND INTRA EFFECTS OF IMIDAZOACRIDIN-6-ONES. J.MED.CHEM. V. 54 6597 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6A1 A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 14 nM
357.427 C19 H25 N4 O3 C[N+]...
FAD A:232;
B:232;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
IMD A:1;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
ZN A:231;
B:231;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UXH 1.53 Å EC: 1.10.5.1 DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION OF POTETENT QUIN PYRROLOQUINOLINE AMMOSAMIDE ANALOGUES AS INHIBITORS OF QUINR EDUCTASE 2 HOMO SAPIENS QUINONE REDUCTASE CYTOSOL OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF POT QUINOLINE AND PYRROLOQUINOLINE AMMOSAMIDE ANALOGUES INHIBITORS OF QUINONE REDUCTASE 2. J.MED.CHEM. V. 55 367 2012
Members (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LBY - 6T2 C26 H29 N5 O2 CC1(COC1)C....
2 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
3 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
4 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
5 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
6 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
7 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
8 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
9 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
10 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
11 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
12 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
13 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 5LBW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
16 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
17 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
18 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
19 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
20 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
21 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
22 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
23 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
25 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
26 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
27 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
28 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
29 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
30 5LBZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
32 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
33 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
34 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
36 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
37 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LBY - 6T2 C26 H29 N5 O2 CC1(COC1)C....
2 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
3 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
4 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
5 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
6 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
7 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
8 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
9 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
10 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
11 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
12 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
13 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 5LBW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
16 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
17 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
18 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
19 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
20 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
21 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
22 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
23 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
25 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
26 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
27 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
28 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
29 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
30 5LBZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
32 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
33 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
34 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
36 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
37 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
50% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LBY - 6T2 C26 H29 N5 O2 CC1(COC1)C....
2 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
3 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
4 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
5 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
6 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
7 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
8 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
9 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
10 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
11 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
12 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
13 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 5LBW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
16 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
17 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
18 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
19 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
20 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
21 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
22 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
23 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
25 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
26 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
27 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
28 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
29 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
30 5LBZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
32 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
33 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
34 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
36 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
37 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
38 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
39 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
40 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
41 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
42 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
43 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 6LLC - EHL C14 H10 N4 O4 S Cc1c(c(no1....
45 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
46 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
47 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
48 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
49 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
51 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6A1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6A1 1 1
Ligand no: 2; Ligand: FAD; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: 6A1; Similar ligands found: 9
No: Ligand Similarity coefficient
1 TE7 0.9678
2 QHM 0.8987
3 3NG 0.8810
4 WUL 0.8786
5 9YE 0.8743
6 36C 0.8647
7 EGX 0.8580
8 E1B 0.8565
9 QZ3 0.8554
Ligand no: 2; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UXH; Ligand: FAD; 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: 3uxh.bio1) has 87 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UXH; Ligand: UXH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3uxh.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UXH; Ligand: UXH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3uxh.bio1) has 87 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UXH; Ligand: FAD; 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: 3uxh.bio1) has 86 residues
No: Leader PDB Ligand Sequence Similarity
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