Receptor
PDB id Resolution Class Description Source Keywords
6GZD 2.28 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN CSNK1A1 WITH A86 HOMO SAPIENS CKIA CASEIN KINASE KINASE INHIBITOR TRANSFERASE
Ref.: SMALL MOLECULES CO-TARGETING CKI ALPHA AND THE TRANSCRIPTIONAL KINASES CDK7/9 CONTROL AML IN PRECL MODELS. CELL V. 175 171 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1014;
A:1016;
A:1012;
A:1013;
A:1011;
A:1015;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
EDO A:1010;
A:1007;
A:1009;
A:1008;
A:1006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
TCE A:1017;
Invalid;
none;
submit data
250.186 C9 H15 O6 P C(CP(...
DMS A:1002;
A:1001;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
PGE A:1005;
A:1004;
A:1003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
LCI A:1018;
Valid;
none;
Kd = 9.8 nM
345.438 C18 H26 F N6 Cn1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GZD 2.28 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN CSNK1A1 WITH A86 HOMO SAPIENS CKIA CASEIN KINASE KINASE INHIBITOR TRANSFERASE
Ref.: SMALL MOLECULES CO-TARGETING CKI ALPHA AND THE TRANSCRIPTIONAL KINASES CDK7/9 CONTROL AML IN PRECL MODELS. CELL V. 175 171 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
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: LCI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LCI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GZD; Ligand: LCI; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6gzd.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2VN9 GVD 24.5847
2 2VN9 GVD 24.5847
3 6A1G 9OL 30.8333
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