Receptor
PDB id Resolution Class Description Source Keywords
4gr9 2.29 Å EC: 1.10.99.2 SYNTHESIS OF NOVEL MT3 RECEPTOR LIGANDS VIA UNUSUAL KNOEVENA CONDENSATION HOMO SAPIENS MELATONIN ANALOG OXIDOREDUCTASE
Ref.: SYNTHESIS OF NOVEL МТ3 RECEPTOR LIGANDS UNUSUAL KNOEVENAGEL CONDENSATION. BIOORG.MED.CHEM.LETT. V. 22 7578 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:301;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
372 A:303;
B:304;
Valid;
Valid;
none;
none;
ic50 = 7 uM
243.261 C13 H13 N3 O2 CC(=O...
FAD B:303;
A:302;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
GOL B:302;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UXH 1.53 Å EC: 1.10.99.2 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 (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
2 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
3 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
4 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
5 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
6 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
7 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
8 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
9 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
10 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
11 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
12 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
14 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
15 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
16 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
17 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
18 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
19 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
20 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
21 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
22 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
23 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
24 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
25 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
26 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
27 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
28 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
29 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
30 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
31 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
33 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
34 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
2 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
3 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
4 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
5 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
6 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
7 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
8 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
9 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
10 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
11 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
12 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
14 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
15 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
16 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
17 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
18 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
19 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
20 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
21 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
22 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
23 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
24 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
25 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
26 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
27 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
28 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
29 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
30 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
31 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
33 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
34 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
2 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
3 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
4 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
5 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
6 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
7 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
8 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
9 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
10 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
11 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
12 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
14 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
15 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
16 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
17 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
18 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
19 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
20 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
21 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
22 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
23 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
24 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
25 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
26 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
27 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
28 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
29 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
30 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
31 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
33 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
34 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
35 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
36 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
37 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
38 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
39 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
40 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
41 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
42 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
43 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
45 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
46 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
47 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 372; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 372 1 1
Ligand no: 2; Ligand: FAD; Similar ligands found: 119
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 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
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 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UXH; Ligand: FAD; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UXH; Ligand: UXH; 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: 3uxh.bio1) has 86 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UXH; Ligand: UXH; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UXH; Ligand: FAD; 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: 3uxh.bio1) has 86 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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