Receptor
PDB id Resolution Class Description Source Keywords
7A04 2.15 Å EC: 2.7.1.32 STRUCTURE OF HUMAN CKA1 IN COMPLEX WITH COMPOUND B HOMO SAPIENS CHOLINE KINASE DRUGS CANCER ANTI PROLIFERATIVE EFFECT HAMOLECULES TRANSFERASE
Ref.: SYNTHESIS, BIOLOGICAL EVALUATION, IN SILICO MODELIN CRYSTALLIZATION OF NOVEL SMALL MONOCATIONIC MOLECUL POTENT ANTIPROLIFERATIVE ACTIVITY BY DUAL MECHANISM EUR.J.MED.CHEM. V. 207 12797 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QTK A:501;
B:501;
Valid;
Valid;
none;
none;
submit data
239.335 C16 H19 N2 c1ccc...
EDO A:502;
A:504;
B:502;
A:503;
B:503;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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 (15)
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 Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
70% Homology Family (16)
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 Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
16 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
50% Homology Family (16)
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 Kd = 10 nM 5RA C27 H37 N5 CN1CCCN(CC....
3 7A04 - QTK C16 H19 N2 c1ccc(cc1)....
4 5FUT Kd = 352 nM PQ7 C34 H42 N4 CN(C)c1cc[....
5 4CG9 - GQG C20 H21 N2 CN(C)c1cc[....
6 4CG8 Kd = 0.11 uM G8S C37 H41 Cl N4 CN(C)c1cc[....
7 5AFV Kd = 2.6 uM JH5 C16 H17 N4 c1ccc(cc1)....
8 5EQE Kd = 132 uM 5R8 C14 H23 N3 CN1CCCN(CC....
9 5FTG Kd = 0.7 uM NBR C30 H36 N4 O2 CN(C)c1cc[....
10 2CKQ - PC C5 H15 N O4 P C[N+](C)(C....
11 7A06 - QTH C22 H23 N2 c1ccc(cc1)....
12 5W6O ic50 = 520 nM 9X1 C46 H38 Cl2 N4 CN(c1ccc(c....
13 5EQP Kd = 4 uM 5R9 C16 H21 N3 CN1CCCN(CC....
14 4BR3 Kd = 1.9 uM U85 C26 H26 N7 CN(C)c1cc[....
15 4CGA - QLW C22 H25 N2 CN(C)c1cc[....
16 4DA5 Ki = 0.36 uM 0H7 C16 H17 Cl2 N O S2 c1cc(sc1C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QTK; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 QTK 1 1
2 QTH 0.686275 1
3 PQ7 0.533333 0.883721
4 G8V 0.5 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: QTK; Similar ligands found: 113
No: Ligand Similarity coefficient
1 1V6 0.9503
2 PB2 0.9473
3 9JH 0.9348
4 9AG 0.9318
5 GJG 0.9274
6 ZW2 0.9259
7 QTD 0.9201
8 PV4 0.9192
9 F91 0.9158
10 KOH 0.9092
11 4PG 0.9087
12 4VC 0.9080
13 DP8 0.9076
14 R7T 0.9067
15 20P 0.9059
16 O0D 0.9056
17 JP5 0.9054
18 U55 0.9043
19 FQY 0.9038
20 5R9 0.9007
21 10H 0.9002
22 PBF 0.8999
23 F7L 0.8982
24 QTJ 0.8975
25 WDW 0.8966
26 00G 0.8948
27 M62 0.8927
28 HPX 0.8925
29 W1G 0.8913
30 HPK 0.8905
31 IO2 0.8896
32 F5N 0.8884
33 24P 0.8880
34 9MK 0.8874
35 RKY 0.8871
36 1GO 0.8867
37 E9P 0.8867
38 BZM 0.8852
39 IPJ 0.8841
40 D1L 0.8833
41 TEF 0.8832
42 SYD 0.8828
43 CT0 0.8827
44 GVN 0.8826
45 IGP 0.8825
46 JFS 0.8823
47 RKD 0.8822
48 9VQ 0.8821
49 0MB 0.8817
50 7ZO 0.8810
51 PTR 0.8807
52 856 0.8803
53 4KN 0.8799
54 UMP 0.8794
55 5YA 0.8788
56 K4T 0.8782
57 4MP 0.8782
58 CWP 0.8780
59 JMM 0.8773
60 BGK 0.8770
61 DCM 0.8769
62 IXG 0.8769
63 2OX 0.8767
64 LIT 0.8764
65 QTV 0.8759
66 F41 0.8759
67 30A 0.8757
68 JXA 0.8755
69 OX3 0.8751
70 VIB 0.8747
71 U73 0.8743
72 9ME 0.8732
73 F5A 0.8721
74 SJR 0.8716
75 ESJ 0.8713
76 SVG 0.8710
77 EEY 0.8705
78 NZ4 0.8703
79 GW9 0.8699
80 M25 0.8689
81 KU1 0.8685
82 FJZ 0.8685
83 FT1 0.8682
84 BFL 0.8681
85 E90 0.8679
86 OYS 0.8673
87 SAQ 0.8672
88 TVZ 0.8671
89 MQS 0.8666
90 9W8 0.8665
91 GQG 0.8658
92 BSB 0.8648
93 5R8 0.8647
94 1OT 0.8629
95 5UN 0.8617
96 9HK 0.8617
97 6BC 0.8610
98 5NR 0.8599
99 14N 0.8596
100 GHQ 0.8595
101 6SY 0.8595
102 UV4 0.8591
103 CC7 0.8588
104 S0B 0.8588
105 SBW 0.8584
106 RO8 0.8581
107 Q86 0.8572
108 EFR 0.8567
109 4HY 0.8563
110 U5P 0.8555
111 IJ4 0.8549
112 L4K 0.8540
113 OJ7 0.8527
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 63 residues
No: Leader PDB Ligand Sequence Similarity
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