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;
ic50 = 2 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 14 families.
1 3O0G ic50 = 2 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 12 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 ic50 = 2 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 6 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 ic50 = 2 uM 3O0 C16 H11 Cl N4 O3 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3O0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3O0 1 1
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: 32
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 1U59 STU 33.101
8 5WO4 B7V 33.2192
9 5WO4 B7V 33.2192
10 4N70 2HX 34.2466
11 3TKI S25 35.6164
12 5WNL STU 35.6164
13 5WNL STU 35.6164
14 5AX9 4KT 36.3014
15 5AX9 4KT 36.3014
16 4TWP AXI 39.4834
17 4TWP AXI 39.4834
18 3RWP ABQ 42.4658
19 3RWP ABQ 42.4658
20 2F2U M77 43.8356
21 1XJD STU 45.2055
22 6CMJ F6J 45.2055
23 6CMJ F6J 45.2055
24 2VN9 GVD 45.2055
25 5N87 N66 45.8904
26 4WNP 3RJ 46.3415
27 4WNP 3RJ 46.3415
28 4WNP 3RJ 46.3415
29 4WNP 3RJ 46.3415
30 2Z7R STU 47.9452
31 4NW6 2NS 48.2877
32 2WU6 DKI 49.6575
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