Receptor
PDB id Resolution Class Description Source Keywords
6FYP 2.29 Å EC: 2.7.12.1 X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 HOMO SAPIENS SPLICING TRANSFERASE KINASE TYROSINE-PROTEIN KINASE SERITHREONINE- PROTEIN KINASE NUCLEOTIDE-BINDING
Ref.: X-RAY STRUCTURES AND FEASIBILITY ASSESSMENT OF CLK2 INHIBITORS FOR PHELAN-MCDERMID SYNDROME. CHEMMEDCHEM V. 13 1997 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3NG A:501;
Valid;
none;
ic50 = 143 nM
349.77 C19 H12 Cl N3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WU6 1.92 Å EC: 2.7.12.1 CRYSTAL STRUCTURE OF THE HUMAN CLK3 IN COMPLEX WITH DKI HOMO SAPIENS TRANSFERASE KINASE TYROSINE-PROTEIN KINASE SERINE/THREONINE-PROTEIN KINASE NUCLEOTIDE-BINDING
Ref.: SPECIFIC CLK INHIBITORS FROM A NOVEL CHEMOTYPE FOR REGULATION OF ALTERNATIVE SPLICING. CHEM.BIOL V. 18 67 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
2 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
3 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
4 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
5 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
2 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
3 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
4 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
5 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
6 6FYV ic50 = 11 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
7 6I5I - H3E C21 H17 N5 O Cn1cc(cn1)....
8 2VAG ic50 = 19.7 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
9 6I5H - H3N C23 H17 N3 O2 Cn1cc(cn1)....
10 5X8I ic50 = 2 nM SQZ C24 H16 F N5 O C[C@@H](c1....
11 6FT9 - E6W C16 H9 Br N2 O c1ccc(cc1)....
12 1Z57 - DBQ C11 H11 N5 O2 c1c[nH]c2c....
13 6FYO - EAQ C20 H21 N6 O CC(C)(C)c1....
14 6FT8 - E6T C16 H10 N2 O2 c1cc(cc(c1....
15 6Q8K ic50 = 290 nM FG9 C18 H22 N6 O c1cncc2c1c....
16 5J1W ic50 = 0.19 uM 6FB C11 H8 N4 c1cncc2c1c....
17 6I5K - H3H C20 H19 N3 O2 CC(C)Oc1cc....
18 6FYK ic50 = 10 nM EAZ C19 H24 N4 O Cc1c2cc(cc....
19 6FYL ic50 = 7 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5A4T ic50 = 1.3 uM AJG C10 H7 N3 O S CC(=O)N=C1....
2 5A4Q ic50 = 2.9 uM Y3L C9 H7 Cl N2 O S CC(=O)Nc1n....
3 6EIQ Ki = 383 nM B6Z C22 H25 N5 O2 S CN1CCN(CC1....
4 6EIF Ki = 104 nM B5T C18 H14 N4 O2 S c1cc(cnc1)....
5 6A1F ic50 = 0.33 uM 9OF C15 H17 N3 O CC1(Cc2cc(....
6 5A3X ic50 = 0.8 uM QIV C9 H8 N2 O2 S CC(=O)Nc1n....
7 4YLK ic50 = 0.18 uM 4E2 C16 H8 Cl I N2 O2 c1cc2c3c(c....
8 6A1G ic50 = 0.054 uM 9OL C21 H26 N4 CC1(Cc2cc(....
9 6EIL - B6B C17 H15 N5 O2 COc1ccc(cc....
10 6EIS Ki = 252 nM B6N C22 H12 F4 N4 O c1cc2c(cc1....
11 4MQ1 - 2C3 C25 H22 Cl2 N6 O4 COc1ncc2c(....
12 6EIJ Ki = 1680 nM B5Z C23 H26 N6 O3 S c1cc(cc(c1....
13 4YLL ic50 = 0.12 uM 4E3 C16 H8 Br I N2 O2 c1cc2c3c(c....
14 6EIR Ki = 575 nM B6H C25 H30 N6 O3 S CCC(=O)Nc1....
15 5LXC ic50 = 10.8 nM 7AA C17 H11 Cl2 N5 O S COC(=N)c1n....
16 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
17 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
18 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
19 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
20 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
21 6FYV ic50 = 11 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
22 6I5H - H3N C23 H17 N3 O2 Cn1cc(cn1)....
23 5X8I ic50 = 2 nM SQZ C24 H16 F N5 O C[C@@H](c1....
24 6FT9 - E6W C16 H9 Br N2 O c1ccc(cc1)....
25 1Z57 - DBQ C11 H11 N5 O2 c1c[nH]c2c....
26 6FYO - EAQ C20 H21 N6 O CC(C)(C)c1....
27 6FT8 - E6T C16 H10 N2 O2 c1cc(cc(c1....
28 6Q8K ic50 = 290 nM FG9 C18 H22 N6 O c1cncc2c1c....
29 5J1W ic50 = 0.19 uM 6FB C11 H8 N4 c1cncc2c1c....
30 6I5K - H3H C20 H19 N3 O2 CC(C)Oc1cc....
31 6FYL ic50 = 7 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
32 4IFC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 4IIR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
34 4IJP ic50 = 0.016 uM 1EH C20 H14 Cl N3 O2 S2 c1cc(c2cc(....
35 6K0J ic50 = 13 nM CQO C18 H20 N2 O2 S COc1ccc2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3NG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3NG 1 1
2 E1B 0.461538 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WU6; Ligand: DKI; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 2wu6.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4O1P ANP 4.98688
2 4O1P ANP 4.98688
3 6F3G CJN 17.9661
4 2CSN CKI 24.5791
5 5LPZ ADP 24.6988
6 2F2U M77 25.1968
7 5VCV 1N1 26.045
8 3TXO 07U 26.9122
9 5HVJ ANP 26.9841
10 5WNL STU 27.193
11 3DAK ANP 27.2414
12 5LPB ADP 27.7027
13 2YAB AMP 28.2548
14 6NSP L0P 29.6296
15 3GGF GVD 30.5648
16 3GGF GVD 30.5648
17 3GGF GVD 30.5648
18 1U5R ATP 30.7471
19 1U5R ATP 30.7471
20 3TKI S25 31.5789
21 3RWP ABQ 32.4759
22 3RWP ABQ 32.4759
23 4CLI 5P8 33.6391
24 4X7Q 3YR 33.6538
25 3SRV S19 35.0181
26 6QF4 ADP 36.3914
27 4WNP 3RJ 36.5854
28 4WNP 3RJ 36.5854
29 4QTB 38Z 38.4211
30 4NM5 ADP 38.7268
31 3E8N ATP 39.8827
32 3E8N VRA 39.8827
33 3M2W L8I 40.4682
34 4H3P ANP 40.6077
35 4H3P ANP 40.6077
36 4NST ADP 41.3105
37 4NST ADP 41.3105
38 5EFQ ADP 41.7867
39 2VN9 GVD 41.8605
40 2VN9 GVD 41.8605
41 3BU5 ATP 42.4837
42 1PHK ATP 42.953
43 2ZV2 609 44.2953
44 5JZJ AN2 44.4444
45 1Q8Y ADP 44.504
46 4CFU 2WC 48.8449
47 4BCM T7Z 49.1694
48 4BCQ TJF 49.1694
49 4BCN T9N 49.3333
50 6P5S 3NG 49.3438
51 1UNH IXM 49.6575
52 3O0G 3O0 49.6575
53 6GUE FB8 49.6689
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