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BDBM50255522

E3L050029
Internal ID: BDB050029
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB050029/BDB050029.sdf
Basic Properties
Compound ID
E3L050029
Internal ID
BDB050029
Molecular formula
C116H28N42O45P3S
Molecular weight
2854.738000
Exact mass
2853.012723
XLogP
-23.9398
TPSA
1421.8000
HBA / HBD
41 / 0
Rotatable bonds
101
Heavy atoms / rings
207 / 4
Activity summary
IC50 unknown 300.00000000 nM
3 activity record(s) imported
InChIKey
GUQVWURUSIGOAP-TYQSAAKESA-N
SMILES
[C][C]([C])[C][C@H]([N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C])[N]C(=O)[C@H]([C][C][C][C][N]C(=O)[C]S[C][C][N]C(=O)[C][C][N]C(=O)[C@H]([O])C([C])([C])[C]OP([O])(=O)OP([O])(=O)O[C][C@H]1O[C@@H](n2cnc3c([N])ncnc32)[C@H]([O])[C@@H]1OP([O])([O])=O)[N]C(=O)[C][N]C(=O)[C][N]C(=O)[C@@H]([N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C(=O)[C@@H]([N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@@H]([N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C([C])=O)[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O])C([O])=O
Aliases
BDBM50255522 (preferred) BDBM50255522 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50255522 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50255522 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255522 Open - 10.1016/j.bmc.2008.12.014; 10.1016/j.bmc.2018.07.048 PMID: 19114310; 30297119
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C][C]([C])[C][C@H]([N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C])[N]C(=O)[C@H]([C][C][C][C][N]C(=O)[C]S[C][C][N]C(=O)[C][C][N]C(=O)[C@H]([O])C([C])([C])[C]OP([O])(=O)OP([O])(=O)O[C][C@H]1O[C@@H](n2cnc3c([N])ncnc32)[C@H]([O])[C@@H]1OP([O])([O])=O)[N]C(=O)[C][N]C(=O)[C][N]C(=O)[C@@H]([N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C(=O)[C@@H]([N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@@H]([N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C([C])=O)[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O])C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050029/BDB050029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050029/BDB050029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050029/BDB050029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050029/BDB050029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050029/BDB050029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50255522 IC50 2270 nM Low DOI: 10.1016/j.bmc.2008.12.014
PMID: 19114310 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50255522 IC50 300 nM Moderate DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50255522 IC50 7540 nM Low DOI: 10.1016/j.bmc.2008.12.014
PMID: 19114310 		1