Receptor
PDB id Resolution Class Description Source Keywords
3O0G 1.95 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF CDK5:P25 IN COMPLEX WITH AN ATP ANALOGU HOMO SAPIENS KINASE KINASE ACTIVATOR COMPLEX KINASE INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: DEFINING CDK5 LIGAND CHEMICAL SPACE WITH SMALL MOLE INHIBITORS OF TAU PHOSPHORYLATION CHEM.BIOL. V. 12 811 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3O0 B:293;
Valid;
none;
Ki = 0.6 uM
374.802 C16 H11 Cl N4 O3 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O0G 1.95 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF CDK5:P25 IN COMPLEX WITH AN ATP ANALOGU HOMO SAPIENS KINASE KINASE ACTIVATOR COMPLEX KINASE INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE ACTIVATOR COMPLEX
Ref.: DEFINING CDK5 LIGAND CHEMICAL SPACE WITH SMALL MOLE INHIBITORS OF TAU PHOSPHORYLATION CHEM.BIOL. V. 12 811 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3O0G Ki = 0.6 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
4 3O0G Ki = 0.6 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1UNG ic50 = 0.18 uM ALH C16 H17 N3 O CCCCc1c2c(....
2 1UNH ic50 = 0.1 uM IXM C16 H11 N3 O2 c1ccc2c(c1....
3 1UNL - RRC C19 H26 N6 O CC[C@H](CO....
4 3O0G Ki = 0.6 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3O0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3O0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3O0; Similar ligands found: 5
No: Ligand Similarity coefficient
1 IWX 0.8701
2 L0B 0.8684
3 LZ9 0.8683
4 LZ8 0.8672
5 1WQ 0.8634
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O0G; Ligand: 3O0; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 3o0g.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HMR GE5 14.0411
2 6HMR GE5 14.0411
3 5VC5 96M 23.8754
4 4X7Q 3YR 30.8219
5 5VCV 1N1 31.5068
6 4YZN 4K5 32.7526
7 3IOK 1P6 32.8767
8 1U59 STU 33.101
9 5WO4 B7V 33.2192
10 5WO4 B7V 33.2192
11 3LXN MI1 33.9041
12 4N70 2HX 34.2466
13 6OVA N9G 34.589
14 3TKI S25 35.6164
15 5WNL STU 35.6164
16 5WNL STU 35.6164
17 5IZF 6J9 AZ1 DAR ACA DAR NH2 35.9589
18 5AX9 4KT 36.3014
19 5AX9 4KT 36.3014
20 6LVK EVC 38.6986
21 4TWP AXI 39.4834
22 4TWP AXI 39.4834
23 3RWP ABQ 42.4658
24 3RWP ABQ 42.4658
25 1XJD STU 45.2055
26 6CMJ F6J 45.2055
27 6CMJ F6J 45.2055
28 2VN9 GVD 45.2055
29 5N87 N66 45.8904
30 4WNP 3RJ 46.3415
31 4WNP 3RJ 46.3415
32 4WNP 3RJ 46.3415
33 4WNP 3RJ 46.3415
34 2Z7R STU 47.9452
35 4NW6 2NS 48.2877
36 2WU6 DKI 49.6575
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