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Receptor
PDB id Resolution Class Description Source Keywords
1UOU 2.11 Å EC: 2.4.2.4 CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR HOMO SAPIENS PHOSPHORYLASE TRANSFERASE GLYCOSYLTRANSFERASE CHEMOTAXIS ANGIOGENESIS
Ref.: CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR STRUCTURE V. 12 75 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMU A:1481;
Valid;
none;
Ki = 20 nM
242.662 C9 H11 Cl N4 O2 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UOU 2.11 Å EC: 2.4.2.4 CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR HOMO SAPIENS PHOSPHORYLASE TRANSFERASE GLYCOSYLTRANSFERASE CHEMOTAXIS ANGIOGENESIS
Ref.: CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR STRUCTURE V. 12 75 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
2 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
2 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LHM Ki = 0.68 mM AZZ C10 H13 N5 O4 CC1=CN(C(=....
2 4YYY - URI C9 H12 N2 O6 C1=CN(C(=O....
3 1BRW - URA C4 H4 N2 O2 C1=CNC(=O)....
4 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
5 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
6 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CMU 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UOU; Ligand: CMU; Similar sites found with APoc: 126
This union binding pocket(no: 1) in the query (biounit: 1uou.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5Y02 MXN None
3 5NNT DPV None
4 3KP6 SAL None
5 3PMD 11A None
6 6BR8 PGV 1.19048
7 3EYA TDP 1.26582
8 3O01 DXC 1.62338
9 1EM6 CP4 1.68776
10 2AMV BIN 1.68776
11 1I0B PEL 1.80723
12 3TL1 JRO 1.88679
13 2EVL GAL SPH EIC 1.91388
14 3B9Z CO2 2.06186
15 3JRX S1A 2.1097
16 1ZPD CIT 2.1097
17 5XNA SHV 2.17391
18 5HCV 60R 2.33463
19 2OBD PCW 2.53165
20 5AM1 I5T 2.53165
21 4Y30 49L 2.5641
22 4DM8 REA 2.62172
23 3MDV CL6 2.63158
24 5EVY FAD 2.73973
25 1R6N 434 2.8436
26 5UGW GSH 2.85714
27 5IM3 DTP 2.95359
28 6ES9 FAD 2.95359
29 5UWA 8ND 2.95567
30 3KO0 TFP 2.9703
31 3NJQ NJQ 3.10881
32 1Q1Y BB2 3.14136
33 4IA6 EIC 3.16456
34 5LX9 OLB 3.16901
35 2R0N TGC 3.29949
36 5DK4 5BX 3.34347
37 5DK4 ATP 3.34347
38 1HBK COA 3.37079
39 3BJC WAN 3.37553
40 1Q19 SSC 3.37553
41 4KBY C2E 3.38164
42 4X6X S74 3.57143
43 2GMH FAD 3.5865
44 1T9D FAD 3.5865
45 2QZT PLM 3.6036
46 1V7C HEY 3.7037
47 1D6S MET PLP 3.72671
48 5W7B MYR 3.79147
49 2Z7I 742 3.82353
50 5NTW 98N 3.89105
51 4WGF HX2 3.90244
52 3FXU TSU 3.93443
53 2IID FAD 4.00844
54 2IID PHE 4.00844
55 5J60 FAD 4.0625
56 2GN2 C5P 4.09357
57 3BY9 SIN 4.23077
58 5KOD IAC 4.43038
59 3CV2 COA 4.43038
60 2UW1 GVM 4.43787
61 2OBF F83 4.49827
62 2OBF SAH 4.49827
63 1SBR VIB 4.5
64 1CZA G6P 4.64135
65 1M2Z DEX 4.66926
66 4P6X HCY 4.70588
67 5J32 IPM 4.71464
68 5C1M OLC 4.8
69 2GTE VA 4.83871
70 3ZPG 5GP 4.85232
71 6CGN DA 4.85232
72 3DRW AMP 4.85232
73 2IHT TPP 4.88656
74 4EOX 0S5 4.92611
75 4WVO 3UZ 4.97238
76 4H07 IPH 5.19481
77 1ZED PNP 5.27426
78 1ECM TSA 5.50459
79 1U6R IOM 5.52632
80 2JFN UMA 5.61404
81 2GBB CIT 5.76923
82 5JF2 SF7 5.88235
83 5KAU RHQ 6.06061
84 3LE7 ADE 6.13027
85 1W96 S1A 6.54008
86 1SR7 MOF 6.56371
87 4OAR 2S0 6.58915
88 1QZR ANP 6.69856
89 5CSD ACD 6.91824
90 3JRS A8S 7.21154
91 4W4S B29 7.33333
92 4WP9 ZDA 7.9096
93 5X80 SAL 8.01688
94 4ZNO SUC 8.0597
95 3N7S 3N7 8.33333
96 4Z3X 4KX 8.37989
97 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 8.57143
98 5Y6Q MCN 8.78788
99 5LXT GDP 8.85417
100 5LXT 7AK 8.85417
101 5CYV WCA 8.90411
102 4RJD TFP 9.09091
103 1ZGA HMK 9.2437
104 3VC3 C6P 9.30233
105 3AQT RCO 9.38776
106 3L8H FX1 9.49721
107 1KY8 NAP 10.1266
108 2R40 EPH 10.2662
109 5OCG 9R5 10.582
110 6FA4 D1W 10.9827
111 1FM9 570 11.7647
112 3P9T TCL 11.8721
113 6F8B CXH 11.9601
114 5OLK DTP 13.0802
115 3ZLR X0B 13.2911
116 1ZOY UQ1 13.5922
117 2QE4 JJ3 14.1129
118 3RET PYR 15.8416
119 3RET SAL 15.8416
120 5ZCO CHD 16.9492
121 5W97 CHD 16.9492
122 5Z84 CHD 16.9492
123 6C2Z P1T 17.3333
124 5M37 9SZ 20
125 5M36 9SZ 23.6842
126 2Y69 CHD 38.0952
Pocket No.: 2; Query (leader) PDB : 1UOU; Ligand: CMU; 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: 1uou.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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