Receptor
PDB id Resolution Class Description Source Keywords
4G17 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CK1G3 WITH 2-[(4-TERT-BUTYLPHENYL)AMINO BENZIMIDAZOLE-6-CARBONITRILE HOMO SAPIENS CK1G KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: 2-PHENYLAMINO-6-CYANO-1H-BENZIMIDAZOLE-BASED ISOFOR SELECTIVE CASEIN KINASE 1 GAMMA (CK1G)INHIBITORS BIOORG.MED.CHEM.LETT. V. 22 5392 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0VN A:401;
 Valid;
 none;
 ic50 = 0.029 uM
290.362 C18 H18 N4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G17 2.1 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CK1G3 WITH 2-[(4-TERT-BUTYLPHENYL)AMINO BENZIMIDAZOLE-6-CARBONITRILE HOMO SAPIENS CK1G KINASE INHIBITOR TRANSFERASE-TRANSFERASE INHIBITOR C
Ref.: 2-PHENYLAMINO-6-CYANO-1H-BENZIMIDAZOLE-BASED ISOFOR SELECTIVE CASEIN KINASE 1 GAMMA (CK1G)INHIBITORS BIOORG.MED.CHEM.LETT. V. 22 5392 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
2 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
2 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 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 (2D)
Ligand no: 1; Ligand: 0VN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0VN 1 1
2 0VM 0.52439 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: 0VN; Similar ligands found: 42
No: Ligand Similarity coefficient
1 80R 0.9178
2 9HK 0.9055
3 82E 0.8986
4 FO5 0.8974
5 M16 0.8972
6 BRN 0.8959
7 BAI 0.8941
8 INW 0.8934
9 9PC 0.8909
10 Y0R 0.8903
11 OSY 0.8861
12 XEB 0.8822
13 OSD 0.8818
14 INV 0.8815
15 OBI 0.8807
16 4KC 0.8786
17 655 0.8783
18 HCC 0.8773
19 FTJ 0.8752
20 E8Z 0.8738
21 OT4 0.8736
22 6ZM 0.8712
23 JZJ 0.8696
24 130 0.8688
25 780 0.8685
26 OSJ 0.8684
27 KFS 0.8670
28 72H 0.8668
29 4KN 0.8667
30 9M9 0.8667
31 AYX 0.8665
32 0J6 0.8663
33 4P9 0.8649
34 656 0.8641
35 133 0.8632
36 F5N 0.8628
37 RF1 0.8618
38 OSG 0.8615
39 OVJ 0.8584
40 ORJ 0.8557
41 2ZT 0.8548
42 Z8R 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G17; Ligand: 0VN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4g17.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1JPA ANP 10.8974
2 5Y86 HRM 22.4242
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