Receptor
PDB id Resolution Class Description Source Keywords
4P5E 1.35 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURIN RIBOSIDE-MONOPHOSPHATE HOMO SAPIENS RCL DNPH1 INHIBITOR ROSSMANN FOLD HYDROLASE
Ref.: 6-(HETERO)ARYLPURINE NUCLEOTIDES AS INHIBITORS OF T ONCOGENIC TARGET DNPH1: SYNTHESIS, STRUCTURAL STUDI CYTOTOXIC ACTIVITIES. EUR.J.MED.CHEM. V. 85C 418 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N6P A:201;
B:201;
 Valid;
Valid;
 none;
none;
 Ki = 2.8 uM
458.361 C20 H19 N4 O7 P c1ccc...
CA B:202;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P5E 1.35 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF HUMAN DNPH1 (RCL) WITH 6-NAPHTHYL-PURIN RIBOSIDE-MONOPHOSPHATE HOMO SAPIENS RCL DNPH1 INHIBITOR ROSSMANN FOLD HYDROLASE
Ref.: 6-(HETERO)ARYLPURINE NUCLEOTIDES AS INHIBITORS OF T ONCOGENIC TARGET DNPH1: SYNTHESIS, STRUCTURAL STUDI CYTOTOXIC ACTIVITIES. EUR.J.MED.CHEM. V. 85C 418 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Kd = 2.6 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Kd = 0.6 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Kd = 0.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
5 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Kd = 2.6 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Kd = 0.6 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Kd = 0.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
5 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: N6P; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 N6P 1 1
2 K2R 0.63 0.929577
3 A 0.527473 0.942029
4 AMP 0.527473 0.942029
5 IMO 0.526882 0.955882
6 6MZ 0.505263 0.928571
7 ITT 0.5 0.942029
8 ATP 0.48 0.915493
9 HEJ 0.48 0.915493
10 ADP 0.479592 0.915493
11 ERJ 0.478723 0.8
12 6K6 0.476636 0.928571
13 AQP 0.475248 0.915493
14 5FA 0.475248 0.915493
15 PGS 0.47 0.855263
16 71V 0.469388 0.855263
17 2SA 0.466667 0.878378
18 6C6 0.466019 0.878378
19 AP5 0.464646 0.915493
20 B4P 0.464646 0.915493
21 A2D 0.463918 0.915493
22 25A 0.462963 0.942857
23 6IA 0.461538 0.833333
24 AT4 0.46 0.878378
25 BA3 0.454545 0.915493
26 KG4 0.45098 0.864865
27 ABM 0.44898 0.888889
28 45A 0.44898 0.888889
29 6YZ 0.448598 0.890411
30 T99 0.447619 0.878378
31 TAT 0.447619 0.878378
32 ACQ 0.447619 0.890411
33 APC 0.446602 0.878378
34 AN2 0.445545 0.902778
35 AMP MG 0.443299 0.9
36 M33 0.441176 0.876712
37 ADX 0.441176 0.8
38 CA0 0.441176 0.864865
39 AP2 0.44 0.878378
40 A12 0.44 0.878378
41 3UK 0.4375 0.890411
42 50T 0.436893 0.902778
43 ACP 0.436893 0.890411
44 OOB 0.436364 0.902778
45 RMB 0.434343 0.925373
46 ANP 0.433962 0.890411
47 B5V 0.433628 0.878378
48 1RB 0.43299 0.939394
49 PRX 0.432692 0.864865
50 APR 0.432692 0.888889
51 AR6 0.432692 0.888889
52 NO7 0.431193 0.878378
53 HQG 0.431193 0.902778
54 8LE 0.429907 0.842105
55 5AL 0.429907 0.876712
56 AD9 0.428571 0.890411
57 DLL 0.428571 0.902778
58 SRA 0.428571 0.890411
59 AGS 0.428571 0.866667
60 A22 0.427273 0.929577
61 AU1 0.427184 0.890411
62 25L 0.426087 0.929577
63 ATF 0.425926 0.878378
64 8LH 0.422018 0.853333
65 ADQ 0.419643 0.890411
66 RGT 0.418803 0.878378
67 B5M 0.418803 0.866667
68 ADP BEF 0.417476 0.887324
69 ADP MG 0.417476 0.887324
70 FYA 0.417391 0.902778
71 ARU 0.415929 0.833333
72 RBY 0.415094 0.853333
73 ADV 0.415094 0.853333
74 8LQ 0.414414 0.853333
75 BEF ADP 0.411215 0.863014
76 HFD 0.411215 0.866667
77 JSQ 0.411215 0.866667
78 8QN 0.410714 0.876712
79 7RP 0.41 0.984848
80 SRP 0.409091 0.853333
81 PR8 0.408696 0.8
82 AIR 0.408602 0.871429
83 V3L 0.407407 0.915493
84 PAJ 0.40708 0.810127
85 A1R 0.40708 0.831169
86 FA5 0.40678 0.878378
87 PTJ 0.405172 0.844156
88 6AD 0.40367 0.833333
89 V2G 0.40367 0.844156
90 00A 0.403509 0.855263
91 6V0 0.403226 0.844156
92 AMZ 0.402062 0.835616
93 C2R 0.402062 0.824324
94 ADP PO3 0.401869 0.887324
95 APC MG 0.401869 0.863014
96 ATP MG 0.401869 0.887324
97 MAP 0.401786 0.866667
98 QA7 0.401786 0.842105
99 4UV 0.4 0.866667
100 5GP 0.4 0.853333
101 RBZ 0.4 0.898551
102 G 0.4 0.853333
103 VO4 ADP 0.4 0.890411
Similar Ligands (3D)
Ligand no: 1; Ligand: N6P; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P5E; Ligand: N6P; 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: 4p5e.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P5E; Ligand: N6P; 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: 4p5e.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P5E; Ligand: N6P; 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: 4p5e.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P5E; Ligand: N6P; 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: 4p5e.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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