Receptor
PDB id Resolution Class Description Source Keywords
4YAT 2.18 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N DIMETHYL-2-OXO-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-5-YL)-4-METHO1 -SULFONAMIDE (5B) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4A8 A:1103;
B:1103;
 Valid;
Valid;
 none;
none;
 ic50 = 9.3 uM
347.389 C16 H17 N3 O4 S CN1c2...
ZN A:1102;
B:1101;
A:1101;
B:1102;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC9 1.82 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF TRIM24 PHD-BROMODOMAIN COMPLEXED WITH N (DIMETHYLAMINO)BUTOXY]-5-PROPOXYPHENOXY}-1,3-DIMETHYL-2-OXOD IHYDRO-1H-1,3-BENZODIAZOL-5-YL)-3,4-DIMETHOXYBENZENE-1-SUL(8 I) HOMO SAPIENS CENTER FOR BIOMOLECULAR STRUCTURE AND FUNCTION BROMODOMAININHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DESIGN OF IACS-9571, A SELECTIVE HIGH-AFFINITY DUAL TRIM24-BRPF1 BROMODOMAIN INHIBIT J.MED.CHEM. V. 59 1440 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5H1V Kd = 34 uM 7FU C8 H9 N5 O S c1cc2c(cc1....
2 5H1U Kd = 63 uM 6KT C8 H7 N3 O S c1cc2c(cc1....
3 4YBM ic50 = 0.14 uM 4BJ C30 H29 N3 O7 S CN1c2cc(c(....
4 4YAX ic50 = 1.5 uM 4AE C22 H21 N3 O5 S CN1c2cc(c(....
5 3O36 - GLY ALA ALY ARG HIS ARG n/a n/a
6 4YBS ic50 = 0.057 uM 4BK C24 H29 N5 O5 S Cc1nc(cn1C....
7 3O37 - ALA ARG THR LYS GLN THR ALA ARG LYS SER n/a n/a
8 4YC9 Kd = 1.3 nM 4C1 C32 H42 N4 O8 S CCCOc1cc(c....
9 3O35 - LYS ALA ALA ARG ALY SER ALA PRO ALA n/a n/a
10 4YAT ic50 = 9.3 uM 4A8 C16 H17 N3 O4 S CN1c2ccc(c....
11 4YAB ic50 = 8.5 uM 4CN C13 H12 N2 O S Cc1nc(cs1)....
12 4YBT ic50 = 0.1 uM 4BV C24 H27 N5 O6 S Cn1cc(nc1)....
13 4YAD ic50 = 2.5 uM 4A7 C18 H20 N2 O5 S CN1c2ccc(c....
14 5H1T Kd = 0.16 mM 7FF C11 H14 N2 O2 COC(=O)N1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4A8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4A8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4A8; Similar ligands found: 17
No: Ligand Similarity coefficient
1 4KN 0.9028
2 PT1 0.8950
3 YH2 0.8929
4 JR6 0.8870
5 5RY 0.8861
6 BQF 0.8814
7 5RW 0.8744
8 5RX 0.8710
9 38D 0.8699
10 MLS 0.8699
11 IXF 0.8675
12 LS8 0.8673
13 YH5 0.8637
14 VWS 0.8621
15 6U5 0.8605
16 EWT 0.8591
17 KTG 0.8566
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YC9; Ligand: 4C1; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 4yc9.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5I8G 69E 25.5435
2 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 29.1925
3 6J3O B4L 34.2857
4 5XXH E0D 35.3383
5 4UYE 9F9 35.5932
6 4BJX 73B 36.6013
7 6J3P B8O 38.5185
8 5N18 8HZ 44.0367
9 4XUB 43D 44.4444
APoc FAQ
Feedback