Receptor
PDB id Resolution Class Description Source Keywords
5K3Y 1.6 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORAB/INCENP IN COMPLEX WITH BI 81128 XENOPUS LAEVIS KINASE INHIBITOR TRANSFERASE
Ref.: PHARMACOLOGICAL PROFILE OF BI 847325, AN ORALLY BIOAVAILABLE, ATP-COMPETITIVE INHIBITOR OF MEK AND KINASES. MOL.CANCER THER. V. 15 2388 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TPO B:401;
A:401;
 Invalid;
Invalid;
 none;
none;
 submit data
199.099 C4 H10 N O6 P C[C@H...
6Q4 B:402;
A:402;
 Valid;
Valid;
 none;
none;
 submit data
561.642 C28 H38 F3 N7 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EYK 1.93 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 XENOPUS LAEVIS KINASE INHIBITOR TRANSFERASE
Ref.: PHARMACOLOGICAL PROFILE OF BI 847325, AN ORALLY BIOAVAILABLE, ATP-COMPETITIVE INHIBITOR OF MEK AND KINASES. MOL.CANCER THER. V. 15 2388 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
3 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
4 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
5 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
6 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
7 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
8 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
9 4C2W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
3 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
4 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
5 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
6 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
7 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
8 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
9 4C2W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6Q4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6Q4 1 1
2 P1E 0.426087 0.690476
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EYK; Ligand: 5U5; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5eyk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6JQR C6F 36.5942
2 5WNL STU 42.029
3 3SXS PP2 43.6567
Pocket No.: 2; Query (leader) PDB : 5EYK; Ligand: 5U5; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 5eyk.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2X2M X2M 37.6812
2 1K3A ACP 42.3913
3 2F57 23D 47.4638
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