Receptor
PDB id Resolution Class Description Source Keywords
5LJ0 1.82 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 4R,5S)-3-((4,4-DIFLUOROCYCLOHEXYL)METHOXY)-5-METHOXYPIPERIDA MINO)-3-METHYL-5-(5-METHYLPYRIDIN-3-YL)-1,7-NAPHTHYRIDIN-2 HOMO SAPIENS INHIBITOR ATAD2 BROMODOMAIN EPIGENETICS ATPASE FAMILY AACONTAINING PROTEIN 2 TRANSCRIPTION
Ref.: A CHEMICAL PROBE FOR THE ATAD2 BROMODOMAIN. ANGEW.CHEM.INT.ED.ENGL. V. 55 11382 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1201;
A:1203;
A:1204;
A:1202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6XX A:1205;
Valid;
none;
ic50 = 40 nM
527.606 C28 H35 F2 N5 O3 Cc1cc...
SO4 A:1206;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LJ0 1.82 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF HUMAN ATAD2 BROMODOMAIN IN COMPLEX WITH 4R,5S)-3-((4,4-DIFLUOROCYCLOHEXYL)METHOXY)-5-METHOXYPIPERIDA MINO)-3-METHYL-5-(5-METHYLPYRIDIN-3-YL)-1,7-NAPHTHYRIDIN-2 HOMO SAPIENS INHIBITOR ATAD2 BROMODOMAIN EPIGENETICS ATPASE FAMILY AACONTAINING PROTEIN 2 TRANSCRIPTION
Ref.: A CHEMICAL PROBE FOR THE ATAD2 BROMODOMAIN. ANGEW.CHEM.INT.ED.ENGL. V. 55 11382 2016
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 0.794 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q ic50 = 13 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 5A81 ic50 = 2.512 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
5 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
6 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
7 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
8 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
9 6HDN ic50 = 0.00000001 M FZB C17 H22 N4 O CC1=Cc2ccn....
10 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
11 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
12 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
13 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
14 5A83 ic50 = 130 nM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
15 5LJ0 ic50 = 40 nM 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 0.794 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q ic50 = 13 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 5A81 ic50 = 2.512 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
5 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
6 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
7 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
8 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
9 6HDN ic50 = 0.00000001 M FZB C17 H22 N4 O CC1=Cc2ccn....
10 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
11 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
12 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
13 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
14 5A83 ic50 = 130 nM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
15 5LJ0 ic50 = 40 nM 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5A5R ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
2 5A82 ic50 = 0.794 uM YEJ C20 H28 N4 O4 S CC1=Cc2ccn....
3 5A5Q ic50 = 13 uM 6XC C14 H18 N4 O CC1=Cc2ccn....
4 5A81 ic50 = 2.512 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
5 5A5P ic50 = 0.1 mM JTF C14 H19 N3 O CC1=Cc2ccc....
6 4TU4 Kd = 175 uM 37N C18 H16 N2 O5 S Cc1c(c(on1....
7 4TZ8 Kd = 500 uM 39U C9 H13 N3 O S CC1(Cc2c(s....
8 5A5O - J5I C10 H9 N O CC1=Cc2ccc....
9 6HDN ic50 = 0.00000001 M FZB C17 H22 N4 O CC1=Cc2ccn....
10 5A5N - 8WS C11 H21 N3 O3 CC(=O)NCCC....
11 4TTE Kd = 202 uM 36Z C13 H14 N2 O3 Cc1c(c(on1....
12 4TYL Kd = 600 uM 39O C10 H13 N3 O Cc1cc2c(cc....
13 4TZ2 Kd = 350 uM 39R C14 H12 N4 c1ccc(cc1)....
14 5A83 ic50 = 130 nM YD3 C27 H34 N4 O4 S Cc1cc(cnc1....
15 5LJ0 ic50 = 40 nM 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6XX; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6XX 1 1
2 FZE 0.536585 0.733333
3 6XW 0.462121 0.712644
4 NP8 0.452174 0.808219
5 YD3 0.416667 0.709302
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LJ0; Ligand: 6XX; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5lj0.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6DF7 G9V 30.7692
2 5MG2 7M8 40
3 5MLJ 9ST 50
APoc FAQ
Feedback