Receptor
PDB id Resolution Class Description Source Keywords
5EQY 2.5 Å EC: 2.7.1.32 CRYSTAL STRUCTURE OF CHOLINE KINASE ALPHA-1 BOUND BY 5-[(4-M DIAZEPAN-1-YL)METHYL]-2-[4-[(4-METHYL-1,4-DIAZEPAN-1-YL) M ETHYL]PHENYL]BENZENECARBONITRILE (COMPOUND 65) HOMO SAPIENS KINASE INHIBITOR DRUG TARGET TRANSFERASE-TRANSFERASE INHICOMPLEX
Ref.: NOVEL SMALL MOLECULE INHIBITORS OF CHOLINE KINASE I BY FRAGMENT-BASED DRUG DISCOVERY. J.MED.CHEM. V. 59 671 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5RA A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 0.07 uM
431.616 C27 H37 N5 CN1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EQY 2.5 Å EC: 2.7.1.32 CRYSTAL STRUCTURE OF CHOLINE KINASE ALPHA-1 BOUND BY 5-[(4-M DIAZEPAN-1-YL)METHYL]-2-[4-[(4-METHYL-1,4-DIAZEPAN-1-YL) M ETHYL]PHENYL]BENZENECARBONITRILE (COMPOUND 65) HOMO SAPIENS KINASE INHIBITOR DRUG TARGET TRANSFERASE-TRANSFERASE INHICOMPLEX
Ref.: NOVEL SMALL MOLECULE INHIBITORS OF CHOLINE KINASE I BY FRAGMENT-BASED DRUG DISCOVERY. J.MED.CHEM. V. 59 671 2016
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY ic50 = 0.07 uM 5RA C27 H37 N5 CN1CCCN(CC....
3 5FUT Ki = 4.1 uM PQ7 C34 H42 N4 CN(C)c1cc[....
4 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
5 4CG8 ic50 = 1.2 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
6 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
7 5EQE ic50 = 87 uM 5R8 C14 H23 N3 CN1CCCN(CC....
8 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)C1=CC....
9 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
10 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
11 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
12 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
13 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY ic50 = 0.07 uM 5RA C27 H37 N5 CN1CCCN(CC....
3 5FUT Ki = 4.1 uM PQ7 C34 H42 N4 CN(C)c1cc[....
4 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
5 4CG8 ic50 = 1.2 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
6 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
7 5EQE ic50 = 87 uM 5R8 C14 H23 N3 CN1CCCN(CC....
8 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)C1=CC....
9 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
10 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
11 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
12 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
13 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
14 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZM9 - QMQ C30 H34 N7 CN(C)c1cc[....
2 5EQY ic50 = 0.07 uM 5RA C27 H37 N5 CN1CCCN(CC....
3 5FUT Ki = 4.1 uM PQ7 C34 H42 N4 CN(C)c1cc[....
4 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
5 4CG8 ic50 = 1.2 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
6 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
7 5EQE ic50 = 87 uM 5R8 C14 H23 N3 CN1CCCN(CC....
8 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)C1=CC....
9 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
10 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
11 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
12 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
13 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
14 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5RA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5RA 1 1
2 5R8 0.507937 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EQY; Ligand: 5RA; 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: 5eqy.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EQY; Ligand: 5RA; 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: 5eqy.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
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