Receptor
PDB id Resolution Class Description Source Keywords
4TW9 2.4 Å EC: 2.7.11.26 DIFLUORO-DIOXOLO-BENZOIMIDAZOL-BENZAMIDES AS POTENT INHIBITO CK1DELTA AND EPSILON WITH NANOMOLAR INHIBITORY ACTIVITY ON C ELL PROLIFERATION HOMO SAPIENS TRANSFERASE CK1DELTA CK1EPSILON PHOSPHORYLATION SMALL MOINHIBITOR
Ref.: DIFLUORO-DIOXOLO-BENZOIMIDAZOL-BENZAMIDES AS POTENT INHIBITORS OF CK1 DELTA AND EPSILON WITH NANOMOLAR INHIBITORY ACTIVITY ON CANCER CELL PROLIFERATION. J.MED.CHEM. V. 57 7933 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1002;
B:1001;
B:1002;
A:1001;
A:1004;
A:1003;
B:1003;
B:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NA B:1006;
A:1008;
A:1009;
B:1005;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
CL A:1006;
A:1007;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
HSJ A:1011;
A:1005;
Invalid;
Invalid;
none;
none;
submit data
292.369 C14 H28 O6 CCCCC...
386 A:1010;
B:1007;
Valid;
Valid;
none;
none;
ic50 = 0.02 uM
527.381 C20 H10 F5 N5 O5 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HMR 1.78 Å EC: 2.7.11.26 CRYSTAL STRUCTURE OF HUMAN CASEIN KINASE I DELTA IN COMPLEX PHOTOSWITCHABLE 2-AZOTHIAZOLE-BASED INHIBITOR (COMPOUND 2) HOMO SAPIENS KINASE PHOTOSWITCHABLE INHIBITOR COMPLEX TRANSFERASE
Ref.: 2-AZO-, 2-DIAZOCINE-THIAZOLS AND 2-AZO-IMIDAZOLES A PHOTOSWITCHABLE KINASE INHIBITORS: LIMITATIONS AND OF THE PHOTOSWITCHABLE INHIBITOR APPROACH. PHOTOCHEM. PHOTOBIOL. SCI. V. 18 1398 2019
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
2 6HMP ic50 = 218 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
3 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
4 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
5 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
6 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
7 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
8 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
10 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
11 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
12 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
13 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
14 6HMR ic50 = 2.36 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
15 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
16 6F26 ic50 = 0.024 uM C9Z C35 H34 F N5 O5 CC(C)c1c(c....
17 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
18 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
2 6HMP ic50 = 218 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
3 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
4 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
5 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
6 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
7 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
8 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
10 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
11 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
12 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
13 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
14 6HMR ic50 = 2.36 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
15 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
16 6F26 ic50 = 0.024 uM C9Z C35 H34 F N5 O5 CC(C)c1c(c....
17 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
18 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
19 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
20 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
21 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 654 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 6HMP ic50 = 218 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
5 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
6 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
7 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
8 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
9 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
10 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
12 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
13 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
14 4KB8 ic50 = 3040 nM 1QN C17 H17 F N4 CNCc1cc(cc....
15 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
16 6HMR ic50 = 2.36 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
17 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
18 6F26 ic50 = 0.024 uM C9Z C35 H34 F N5 O5 CC(C)c1c(c....
19 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
20 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
21 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
22 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
23 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
24 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
25 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
27 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 386; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 386 1 1
2 37J 0.666667 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HMR; Ligand: GE5; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 6hmr.bio2) has 69 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUC 5ID 5.73248
2 2G30 ALA ALA PHE 8.91473
3 3O0G 3O0 14.0411
4 5AX9 4KT 23.0519
5 5AX9 4KT 23.0519
6 4U44 3D9 23.5669
7 3DLS ADP 23.5669
8 6GUE FB8 25.1656
9 5LMK 6ZK 25.5892
10 5X8I SQZ 28.3439
11 6QF4 ADP 28.3439
12 5X8I SQZ 28.3439
13 4UX9 ANP 28.6624
Pocket No.: 2; Query (leader) PDB : 6HMR; Ligand: GE5; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 6hmr.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
1 2G30 ALA ALA PHE 8.91473
2 3O0G 3O0 14.0411
3 5AX9 4KT 23.0519
4 4U44 3D9 23.5669
5 4U44 3D9 23.5669
6 4Y8D 49J 23.8854
7 5Y80 IRE 23.9617
8 4X7Q 3YR 25
9 5X8I SQZ 28.3439
10 6QF4 ADP 28.3439
11 6JKM ADP 30.2548
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