Receptor
PDB id Resolution Class Description Source Keywords
4IJP 2.25 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PRPF4B KINASE DOMAIN IN COMPLEX W [(2-CHLORO-PYRIDIN-4-YLMETHYL)-CARBAMOYL]-THIOPHEN-2-YL}- B ENZO[B]THIOPHENE-2-CARBOXYLIC ACID AMINE HOMO SAPIENS KINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: EVALUATION OF CANCER DEPENDENCE AND DRUGGABILITY OF KINASE USING CELLULAR, BIOCHEMICAL, AND STRUCTURAL APPROACHES. J.BIOL.CHEM. V. 288 30125 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1105;
B:1102;
A:1104;
B:1103;
A:1103;
A:1102;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
1EH A:1101;
B:1101;
 Valid;
Valid;
 none;
none;
 ic50 = 0.016 uM
427.927 C20 H14 Cl N3 O2 S2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IJP 2.25 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PRPF4B KINASE DOMAIN IN COMPLEX W [(2-CHLORO-PYRIDIN-4-YLMETHYL)-CARBAMOYL]-THIOPHEN-2-YL}- B ENZO[B]THIOPHENE-2-CARBOXYLIC ACID AMINE HOMO SAPIENS KINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: EVALUATION OF CANCER DEPENDENCE AND DRUGGABILITY OF KINASE USING CELLULAR, BIOCHEMICAL, AND STRUCTURAL APPROACHES. J.BIOL.CHEM. V. 288 30125 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 4IFC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4IIR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 4IJP ic50 = 0.016 uM 1EH C20 H14 Cl N3 O2 S2 c1cc(c2cc(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4IFC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4IIR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 4IJP ic50 = 0.016 uM 1EH C20 H14 Cl N3 O2 S2 c1cc(c2cc(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 6FYV ic50 = 11 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
17 2WU7 ic50 = 530 nM V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
18 2WU6 ic50 = 29.2 nM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
19 6FYR - EAQ C20 H21 N6 O CC(C)(C)c1....
20 6YU1 - KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
21 6FT7 - E6Q C16 H10 N2 O c1ccc(cc1)....
22 6YTW Kd = 7.78 uM EAE C13 H15 N O2 S CCN1c2cc(c....
23 6FYP ic50 = 143 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
24 6YTG Ki = 0.136 uM KHC C17 H16 Cl2 N4 O Cn1c2c(ccc....
25 6I5H - H3N C23 H17 N3 O2 Cn1cc(cn1)....
26 6ZLN Ki = 0.036 uM PKB C20 H17 F3 N6 O2 CCOc1ccc2c....
27 5X8I ic50 = 2 nM SQZ C24 H16 F N5 O C[C@@H](c1....
28 6FT9 - E6W C16 H9 Br N2 O c1ccc(cc1)....
29 1Z57 - DBQ C11 H11 N5 O2 c1c[nH]c2c....
30 6FYO - EAQ C20 H21 N6 O CC(C)(C)c1....
31 6YTA Ki = 0.229 uM IYZ C18 H18 N4 O CC(=O)c1cc....
32 6YTE Kd = 0.075 uM EAE C13 H15 N O2 S CCN1c2cc(c....
33 6FT8 - E6T C16 H10 N2 O2 c1cc(cc(c1....
34 7AK3 - RH8 C21 H21 F N8 CN1CCN(CC1....
35 6YTI - 7A7 C18 H14 F N5 O2 S [H]/N=C(c1....
36 6Q8K ic50 = 290 nM FG9 C18 H22 N6 O c1cncc2c1c....
37 5J1W ic50 = 0.19 uM 6FB C11 H8 N4 c1cncc2c1c....
38 6I5K - H3H C20 H19 N3 O2 CC(C)Oc1cc....
39 6TW2 - V25 C15 H13 Cl2 N3 O2 CCOC(=O)c1....
40 6YTD Ki = 0.671 uM EAE C13 H15 N O2 S CCN1c2cc(c....
41 6FYL ic50 = 7 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
42 4IFC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 4IIR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
44 4IJP ic50 = 0.016 uM 1EH C20 H14 Cl N3 O2 S2 c1cc(c2cc(....
45 6K0J ic50 = 13 nM CQO C18 H20 N2 O2 S COc1ccc2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1EH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1EH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1EH; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IJP; Ligand: 1EH; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 4ijp.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2B9H ADP 30.8782
2 2B9F ADP 31.1615
3 6LVK EVC 33.2268
4 6LVK EVC 33.2268
5 4H3Q ANP 41.8994
6 4QTB 38Z 44.4134
7 4QTB 38Z 44.4134
8 5HQ0 LZ9 46.6887
9 2BPM 529 48.2201
10 2BPM 529 48.2201
11 6GUE FB8 49.0066
Pocket No.: 2; Query (leader) PDB : 4IJP; Ligand: 1EH; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 4ijp.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 15.2493
2 2B9J ADP 30.8782
3 2B9I ADP 30.8782
4 2B9H ADP 30.8782
5 6LVK EVC 33.2268
6 4QTB 38Z 44.4134
7 5HQ0 LZ9 46.6887
8 4CFU 2WC 48.8449
9 6GUE FB8 49.0066
10 4BCQ TJF 49.1694
11 4BCN T9N 49.3333
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