Receptor
PDB id Resolution Class Description Source Keywords
2CKQ 2.4 Å EC: 2.7.1.32 CRYSTAL STRUCTURE OF HUMAN CHOLINE KINASE ALPHA 2 IN COMPLEX WITH PHOSPHOCHOLINE HOMO SAPIENS TRANSFERASE PHOSPHATIDYLCHOLINE PHOSPHOLIPID SYNTHESIS
Ref.: ELUCIDATION OF HUMAN CHOLINE KINASE CRYSTAL STRUCTU COMPLEX WITH THE PRODUCTS ADP OR PHOSPHOCHOLINE. J.MOL.BIOL. V. 364 136 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PC A:1458;
B:1458;
Valid;
Valid;
none;
none;
submit data
184.151 C5 H15 N O4 P C[N+]...
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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 (12)
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 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
11 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
12 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
70% Homology Family (13)
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 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
11 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
12 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
13 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
50% Homology Family (13)
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 5EQP ic50 = 3.9 uM 5R9 C16 H21 N3 CN1CCCN(CC....
11 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
12 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
13 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EQY; Ligand: 5RA; Similar sites found: 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 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EQY; Ligand: 5RA; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 5eqy.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GU8 796 0.001631 0.40382 1.18694
2 1OUK 084 0.007672 0.4032 1.91257
3 5LI9 ACP 0.0002375 0.50028 2.28571
4 1Z2P ACP 0.001167 0.41902 2.46914
5 1Z2P I3S 0.001167 0.41902 2.46914
6 4E93 GUI 0.00008254 0.4059 2.65252
7 3G5D 1N1 0.0003477 0.42625 3.14685
8 2A19 ANP 0.00003982 0.568 4
9 3IGO ANP 0.003344 0.43893 4.48878
10 1TQP ATP 0.00001153 0.40161 4.96454
11 4OCJ NDG 0.0001892 0.41088 5.27704
12 2ZV2 609 0.0004016 0.51525 5.7047
13 2BPM 529 0.0005235 0.4146 6.41509
14 2YAK OSV 0.00003472 0.40989 7.7193
15 5IH1 6BQ 0.00006962 0.44544 8.97756
16 5IH1 GDP 0.0001341 0.43607 8.97756
17 3PE2 E1B 0.0008075 0.40536 9.72569
18 5IQD RIO 0.0001698 0.41278 11.1475
19 5IQD GNP 0.0001575 0.41173 11.1475
20 4F4P 0SB 0.00165 0.40611 11.3553
21 3W0O HY0 0.000002541 0.4428 13.7536
22 3W0O ADP 0.000002541 0.4428 13.7536
23 3E5A VX6 0.001278 0.44756 20.4545
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