Receptor
PDB id Resolution Class Description Source Keywords
2CSN 2.5 Å EC: 2.7.1.- BINARY COMPLEX OF CASEIN KINASE-1 WITH CKI7 SCHIZOSACCHAROMYCES POMBE CASEIN KINASE-1 PROTEIN KINASE
Ref.: STRUCTURAL BASIS FOR SELECTIVITY OF THE ISOQUINOLINE SULFONAMIDE FAMILY OF PROTEIN KINASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 93 6308 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CKI A:300;
Valid;
none;
Ki = 39 uM
285.75 C11 H12 Cl N3 O2 S c1cc(...
SO4 A:301;
A:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CSN 2.5 Å EC: 2.7.1.- BINARY COMPLEX OF CASEIN KINASE-1 WITH CKI7 SCHIZOSACCHAROMYCES POMBE CASEIN KINASE-1 PROTEIN KINASE
Ref.: STRUCTURAL BASIS FOR SELECTIVITY OF THE ISOQUINOLINE SULFONAMIDE FAMILY OF PROTEIN KINASE INHIBITORS. PROC.NATL.ACAD.SCI.USA V. 93 6308 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
2 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
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 = 6 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 = 12.9 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 = 6 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 = 12.9 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: CKI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CKI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CSN; Ligand: CKI; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 2csn.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3BU5 ATP 4.3771
2 5WNL STU 5.38721
3 6FYL 3NG 14.4781
4 4OTH DRN 14.4781
5 6QF4 ADP 21.5488
6 5X8I SQZ 22.5589
7 5X8I SQZ 22.5589
8 6G33 5ID 22.5589
9 1U5R ATP 22.8956
10 1U5R ATP 22.8956
11 4NM5 ADP 23.9057
12 2VN9 GVD 24.2424
13 2VN9 GVD 24.2424
14 4H3P ANP 24.2424
15 4H3P ANP 24.2424
16 5DBX ANP 24.5791
17 4H3Q ANP 24.5791
18 2WU6 DKI 24.5791
19 5DBX ANP 24.5791
20 1PHK ATP 25.2525
21 4UX9 ANP 25.5892
22 4UX9 ANP 25.5892
23 3M2W L8I 26.2626
24 6A1G 9OL 27.9461
25 1Q8Y ADP 27.9461
26 6GUE FB8 29.2929
27 4CFU 2WC 29.2929
28 6U5L 3RJ 29.6167
29 5HVJ ANP 29.6296
30 3GGF GVD 30.303
31 3GGF GVD 30.303
32 3GGF GVD 30.303
33 4YZN 4K5 30.662
34 5LVP ATP 30.9764
35 5LVP ATP 30.9764
36 3RWP ABQ 30.9764
37 6F3G CJN 31.1864
38 5JZJ AN2 31.6498
39 2YAB AMP 32.6599
40 2YAB AMP 32.6599
41 3GQI ACP 32.6599
42 6JKM ADP 33.3333
43 3DAK ANP 33.4483
44 3DAK ANP 33.4483
45 3DAK ANP 33.4483
46 3DAK ANP 33.4483
47 6FYV 3NG 34.0067
48 2F2U M77 36.3636
49 4WNP 3RJ 41.8118
50 4WNP 3RJ 41.8118
Pocket No.: 2; Query (leader) PDB : 2CSN; Ligand: CKI; 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: 2csn.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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