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BDBM50445038

E3L056480
Internal ID: BDB056480
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB056480/BDB056480.sdf
Basic Properties
Compound ID
E3L056480
Internal ID
BDB056480
Molecular formula
C78H19N31O31P3S
Molecular weight
2011.185000
Exact mass
2009.979679
XLogP
-13.6978
TPSA
976.5800
HBA / HBD
31 / 0
Rotatable bonds
67
Heavy atoms / rings
144 / 5
Activity summary
IC50 unknown 2800.00000000 nM
2 activity record(s) imported
InChIKey
UUZMJBPYIHKLMU-VSTLQYSKSA-N
SMILES
[C]C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C]n1cc([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]2O[C@@H](n3cnc4c([N])ncnc43)[C@H]([O])[C@@H]2OP([O])([O])=O)nn1)C(=O)[N][C@@H]([C])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][C][C][C][N])C([N])=O)[C@@H]([C])[O]
Aliases
BDBM50445038 (preferred) BDBM50445038 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50445038 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445038 Open - 10.1016/j.bmcl.2013.11.060 PMID: 24345448
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference [C]C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C]n1cc([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]2O[C@@H](n3cnc4c([N])ncnc43)[C@H]([O])[C@@H]2OP([O])([O])=O)nn1)C(=O)[N][C@@H]([C])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][C][C][C][N])C([N])=O)[C@@H]([C])[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056480/BDB056480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056480/BDB056480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056480/BDB056480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056480/BDB056480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056480/BDB056480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50445038 IC50 117000 nM Low DOI: 10.1016/j.bmcl.2013.11.060
PMID: 24345448 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50445038 IC50 2800 nM Low DOI: 10.1016/j.bmcl.2013.11.060
PMID: 24345448 		1