Receptor
PDB id Resolution Class Description Source Keywords
6V8N 2.3 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE DOMAIN WITH COMPETITIVE INHIBITOR 17 HOMO SAPIENS EPIGENETICS CHROMATIN WRITER TRANSFERASE TRANSFERASE-INHCOMPLEX
Ref.: EARLY DRUG-DISCOVERY EFFORTS TOWARDS THE IDENTIFICA EP300/CBP HISTONE ACETYLTRANSFERASE (HAT) INHIBITOR CHEMMEDCHEM V. 15 955 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1702;
A:1701;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
CL A:1703;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
QS1 A:1704;
 Valid;
 none;
 submit data
450.535 C27 H26 N6 O C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6V90 2.04 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE P300 ACETYLTRANSFERASE DOMAIN WITH COMPETITIVE INHIBITOR 12 HOMO SAPIENS EPIGENETICS CHROMATIN WRITER TRANSFERASE TRANSFERASE-INHCOMPLEX
Ref.: EARLY DRUG-DISCOVERY EFFORTS TOWARDS THE IDENTIFICA EP300/CBP HISTONE ACETYLTRANSFERASE (HAT) INHIBITOR CHEMMEDCHEM V. 15 955 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 6PGU ic50 = 20 uM OK7 C6 H7 N O S CC(=O)Nc1c....
2 6PF1 ic50 = 39 uM OJ7 C15 H10 Cl F3 N2 Cc1c(c2ccc....
3 6V90 ic50 = 0.0088 uM QSD C26 H24 N6 O Cn1cc(cn1)....
4 6V8N - QS1 C27 H26 N6 O C[C@H](CN[....
5 3BIY - 01K C31 H53 N10 O19 P3 S CC(=O)N[C@....
6 6V8K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 4PZR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 4PZS - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
9 5LKT - BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
10 5LKZ - COO C25 H40 N7 O17 P3 S CC=CC(=O)S....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QS1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QS1 1 1
2 QSD 0.7 0.910714
Similar Ligands (3D)
Ligand no: 1; Ligand: QS1; 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 : 6V90; Ligand: QSD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6v90.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
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