Receptor
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CS8 A:400;
B:1400;
C:2400;
D:3400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
911.769 C28 H48 N7 O17 P3 S2 CCCCC...
FAD A:399;
B:1399;
C:2399;
D:3399;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1UDY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3MDE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3MDD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4L1F - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
6 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 5AHS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 5AF7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1EGD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3PFD - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
11 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
12 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
13 1JQI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1BUC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1UKW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 3MPJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 3MPI - GRA C26 H42 N7 O19 P3 S CC(C)(CO[P....
18 1RX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CS8; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 CS8 1 1
2 TGC 0.854015 0.956044
3 HXC 0.846715 0.988889
4 BCO 0.837037 0.966667
5 1VU 0.835821 0.977778
6 CO8 0.834532 0.988889
7 ST9 0.828571 0.988889
8 DCC 0.828571 0.988889
9 UCC 0.828571 0.988889
10 MFK 0.828571 0.988889
11 MYA 0.828571 0.988889
12 5F9 0.828571 0.988889
13 3HC 0.823529 0.955556
14 IVC 0.823529 0.955556
15 HDC 0.811189 0.988889
16 MLC 0.810219 0.945055
17 1HE 0.810219 0.967033
18 GRA 0.807143 0.945055
19 ACO 0.80597 0.977778
20 HGG 0.805755 0.945055
21 CAA 0.804348 0.955556
22 SOP 0.801471 0.966667
23 SCA 0.798561 0.945055
24 CMC 0.79562 0.945055
25 0T1 0.795455 0.944444
26 3KK 0.794118 0.966667
27 CAO 0.791045 0.913979
28 COS 0.791045 0.923913
29 2MC 0.789855 0.925532
30 OXK 0.788321 0.945055
31 FAQ 0.787234 0.945055
32 NHM 0.786207 0.988889
33 NHW 0.786207 0.988889
34 UOQ 0.786207 0.988889
35 CO6 0.782609 0.966667
36 COK 0.775362 0.923913
37 MC4 0.77305 0.915789
38 0ET 0.772414 0.988889
39 MRR 0.768707 0.988889
40 MRS 0.768707 0.988889
41 FYN 0.768116 0.944444
42 3CP 0.767606 0.945055
43 COF 0.767606 0.924731
44 DCA 0.766917 0.944444
45 COO 0.765957 0.945055
46 MCA 0.765957 0.956044
47 AMX 0.764706 0.933333
48 A1S 0.758865 0.966667
49 8Z2 0.758389 0.978022
50 COA 0.755556 0.944444
51 COW 0.755245 0.934783
52 1GZ 0.755245 0.934783
53 BYC 0.755245 0.945055
54 IRC 0.755245 0.955556
55 30N 0.751825 0.867347
56 CAJ 0.751773 0.945055
57 YNC 0.751678 0.934783
58 BCA 0.75 0.934783
59 2CP 0.748252 0.956044
60 CMX 0.746377 0.923077
61 0FQ 0.741497 0.945055
62 4CO 0.741497 0.934783
63 ETB 0.740741 0.912088
64 4CA 0.737931 0.934783
65 MCD 0.737589 0.945055
66 01A 0.736486 0.905263
67 HAX 0.735714 0.903226
68 2NE 0.734694 0.924731
69 1CZ 0.734694 0.934783
70 SCO 0.733813 0.923077
71 HFQ 0.733333 0.924731
72 WCA 0.731544 0.924731
73 2KQ 0.731034 0.967033
74 FAM 0.728571 0.903226
75 FCX 0.728571 0.893617
76 SCD 0.727273 0.923077
77 NHQ 0.72549 0.955556
78 CA6 0.725352 0.897959
79 CIC 0.722973 0.945055
80 NMX 0.72028 0.857143
81 DAK 0.717105 0.935484
82 4KX 0.715232 0.914894
83 01K 0.711538 0.966667
84 CCQ 0.711409 0.946237
85 1CV 0.697368 0.945055
86 COT 0.696203 0.945055
87 CA8 0.695946 0.86
88 1HA 0.694268 0.924731
89 YE1 0.693878 0.913043
90 S0N 0.688742 0.903226
91 CA3 0.6875 0.945055
92 UCA 0.672727 0.967033
93 CA5 0.666667 0.905263
94 93P 0.662651 0.934783
95 93M 0.652941 0.934783
96 CO7 0.638158 0.945055
97 COA MYR 0.636943 0.956044
98 COA PLM 0.636943 0.956044
99 PLM COA 0.636943 0.956044
100 COD 0.615385 0.933333
101 4BN 0.598901 0.926316
102 5TW 0.598901 0.926316
103 HMG 0.59375 0.913043
104 OXT 0.587912 0.926316
105 JBT 0.574468 0.907216
106 BSJ 0.551351 0.914894
107 191 0.518293 0.878788
108 PAP 0.507576 0.766667
109 ACE SER ASP ALY THR NH2 COA 0.502564 0.923913
110 SFC 0.482955 0.945652
111 RFC 0.482955 0.945652
112 PPS 0.474453 0.714286
113 A3P 0.462121 0.755556
114 0WD 0.462025 0.747368
115 PUA 0.421687 0.776596
116 PTJ 0.413333 0.824176
117 1ZZ 0.413333 0.857143
118 MDE 0.408163 0.967391
119 3AM 0.406015 0.744444
120 A22 0.401361 0.769231
121 OMR 0.4 0.868132
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 : 1UDY; Ligand: CS8; 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: 1udy.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1UDY; Ligand: FAD; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 1udy.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NSA BEN 0.03934 0.41685 2.27848
2 5C3R AKG 0.04842 0.40773 2.33236
3 5C3R HMU 0.04842 0.40773 2.33236
4 3UU7 2OH 0.04906 0.42724 5.9761
5 1W07 FAD 0.00000001253 0.44754 24.2424
6 2C0U FAD NBT 0.000002586 0.40075 42.6768
7 4X28 FDA 0.000000001763 0.44587 42.9293
8 3D9F FAD 0.00001837 0.40769 44.4444
9 3D9F N6C 0.00001837 0.40769 44.4444
10 3B96 FAD 0.00000007236 0.42011 44.697
Pocket No.: 3; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 1udy.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C3R AKG 0.02457 0.41948 2.33236
2 5C3R HMU 0.02457 0.41948 2.33236
3 2VWA PTY 0.006905 0.47715 2.9703
4 3RY9 1CA 0.03828 0.40669 5.6
5 1U8V FAD 0.000001131 0.42762 14.6465
6 1W07 FAD 0.000000002238 0.50245 24.2424
7 3DJL FAD 0.000002621 0.42009 30.0505
8 4XVX P6G FDA 0.000001235 0.41864 31.3131
9 4XVX P33 FDA 0.0000026 0.41337 31.3131
10 2C0U FAD NBT 0.00000005907 0.47482 42.6768
11 4X28 FDA 0.000000000966 0.48761 42.9293
12 3D9F FAD 0.00000006182 0.50571 44.4444
13 3D9F N6C 0.00000006182 0.50571 44.4444
14 3B96 FAD 0.00000003504 0.46348 44.697
15 3MKH FAD 0.000001274 0.43465 44.9495
16 1R2J FAD 0.00000000128 0.40306 46.7213
Pocket No.: 4; Query (leader) PDB : 1UDY; 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: 1udy.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1UDY; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1udy.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1UDY; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1udy.bio1) has 67 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1udy.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1UDY; Ligand: CS8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1udy.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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