Receptor
PDB id Resolution Class Description Source Keywords
2I6B 2.3 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH AN ACETYLINIC INHIBIT HOMO SAPIENS PROTEIN-LIGAND COMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBI COMPLEXES REVEAL TWO DISTINCT BINDING MODES. J.MED.CHEM. V. 49 6726 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
89I A:500;
B:500;
 Valid;
Valid;
 none;
none;
 ic50 = 68 nM
400.476 C23 H24 N6 O CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2I6A 2.2 Å EC: 2.7.1.20 HUMAN ADENOSINE KINASE IN COMPLEX WITH 5'-DEOXY-5-IODOTUBERC HOMO SAPIENS PROTEIN-LIGAND COMPLEX 5-prime -DEOXY-5-IODOTUBERCIDIN TRANSFERA
Ref.: CRYSTAL STRUCTURES OF HUMAN ADENOSINE KINASE INHIBI COMPLEXES REVEAL TWO DISTINCT BINDING MODES. J.MED.CHEM. V. 49 6726 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
3 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
4 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
70% 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 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
3 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
4 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2AA0 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
2 2ABS - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
3 1DGM - ADN C10 H13 N5 O4 c1nc(c2c(n....
4 1LIJ - RPP C10 H14 I N5 O4 c1nc(c2c(n....
5 1LII - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 2AB8 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
7 1BX4 - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 2I6B ic50 = 68 nM 89I C23 H24 N6 O CN(C)c1ccc....
9 4O1L ic50 = 0.2 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
10 2I6A ic50 = 0.9 nM 5I5 C11 H13 I N4 O3 C[C@@H]1[C....
11 3LOO Ki = 860 nM B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
12 3OTX ic50 = 29.4 uM AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 89I; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 89I 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 89I; 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 : 2I6A; Ligand: 5I5; 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: 2i6a.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2I6A; Ligand: 5I5; 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: 2i6a.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2I6A; Ligand: 5I5; 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: 2i6a.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2I6A; Ligand: 5I5; 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: 2i6a.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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