Receptor
PDB id Resolution Class Description Source Keywords
5IH9 1.79 Å EC: 2.7.11.1 MELK IN COMPLEX WITH NVS-MELK8A HOMO SAPIENS KINASE UBA DOMAIN INHIBITOR TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: TOWARD THE VALIDATION OF MATERNAL EMBRYONIC LEUCINE KINASE: DISCOVERY, OPTIMIZATION OF HIGHLY POTENT AN SELECTIVE INHIBITORS, AND PRELIMINARY BIOLOGY INSIG J.MED.CHEM. V. 59 4711 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6BF A:401;
Valid;
none;
Kd = 0.002 uM
432.561 C25 H32 N6 O CN1CC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IH9 1.79 Å EC: 2.7.11.1 MELK IN COMPLEX WITH NVS-MELK8A HOMO SAPIENS KINASE UBA DOMAIN INHIBITOR TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: TOWARD THE VALIDATION OF MATERNAL EMBRYONIC LEUCINE KINASE: DISCOVERY, OPTIMIZATION OF HIGHLY POTENT AN SELECTIVE INHIBITORS, AND PRELIMINARY BIOLOGY INSIG J.MED.CHEM. V. 59 4711 2016
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 6GVX Ki = 24 nM TAK C24 H25 N5 O c1cc(ccc1c....
2 5MAI - 5U5 C29 H28 N4 O2 CCNC(=O)C#....
3 5IH8 ic50 = 0.18 uM 6BJ C21 H17 N5 O c1ccnc(c1)....
4 5MAH - 7KD C20 H21 F3 N8 O3 S CNC(=O)c1c....
5 5TWL ic50 = 10.5 nM H91 C26 H28 Cl2 N4 O2 CN(C)CC1CC....
6 5IH9 Kd = 0.002 uM 6BF C25 H32 N6 O CN1CCN(CC1....
7 5IHA ic50 = 0.41 uM 6BE C23 H29 N5 O CC(C)COc1c....
8 4BKZ ic50 = 0.027 uM 1WS C18 H20 F N7 O c1cc(cc(c1....
9 4BKY ic50 = 0.012 uM 82B C26 H30 Br N7 O2 Cn1cc(cc1C....
10 5M5A - KSA C27 H21 N3 O5 C[C@@]12[C....
11 5K00 ic50 = 7 nM 6PV C32 H34 N6 O4 COc1cccc(c....
12 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
13 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4BFM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 6GVX Ki = 24 nM TAK C24 H25 N5 O c1cc(ccc1c....
3 5MAI - 5U5 C29 H28 N4 O2 CCNC(=O)C#....
4 5IH8 ic50 = 0.18 uM 6BJ C21 H17 N5 O c1ccnc(c1)....
5 5MAH - 7KD C20 H21 F3 N8 O3 S CNC(=O)c1c....
6 5TWL ic50 = 10.5 nM H91 C26 H28 Cl2 N4 O2 CN(C)CC1CC....
7 5IH9 Kd = 0.002 uM 6BF C25 H32 N6 O CN1CCN(CC1....
8 5IHA ic50 = 0.41 uM 6BE C23 H29 N5 O CC(C)COc1c....
9 4BKZ ic50 = 0.027 uM 1WS C18 H20 F N7 O c1cc(cc(c1....
10 4BKY ic50 = 0.012 uM 82B C26 H30 Br N7 O2 Cn1cc(cc1C....
11 5M5A - KSA C27 H21 N3 O5 C[C@@]12[C....
12 5K00 ic50 = 7 nM 6PV C32 H34 N6 O4 COc1cccc(c....
13 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
14 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 4BFM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 6GVX Ki = 24 nM TAK C24 H25 N5 O c1cc(ccc1c....
3 5MAI - 5U5 C29 H28 N4 O2 CCNC(=O)C#....
4 5IH8 ic50 = 0.18 uM 6BJ C21 H17 N5 O c1ccnc(c1)....
5 5MAH - 7KD C20 H21 F3 N8 O3 S CNC(=O)c1c....
6 5TWL ic50 = 10.5 nM H91 C26 H28 Cl2 N4 O2 CN(C)CC1CC....
7 5IH9 Kd = 0.002 uM 6BF C25 H32 N6 O CN1CCN(CC1....
8 5IHA ic50 = 0.41 uM 6BE C23 H29 N5 O CC(C)COc1c....
9 4BKZ ic50 = 0.027 uM 1WS C18 H20 F N7 O c1cc(cc(c1....
10 4BKY ic50 = 0.012 uM 82B C26 H30 Br N7 O2 Cn1cc(cc1C....
11 5M5A - KSA C27 H21 N3 O5 C[C@@]12[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6BF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 6BF 1 1
2 6BE 0.677419 0.901639
3 6BB 0.554455 0.825397
Similar Ligands (3D)
Ligand no: 1; Ligand: 6BF; 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 : 5IH9; Ligand: 6BF; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5ih9.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5MJA 7O3 31.4754
2 4NM5 ADP 32.5373
3 6GUE FB8 43.0464
4 4DC2 ADE 44.7761
5 3RWP ABQ 49.6403
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