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BDBM50255528

E3L050034

Internal ID: BDB050034

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB050034/BDB050034.sdf

Basic Properties

Compound ID

E3L050034

Internal ID

BDB050034

Molecular formula

C111H25N45O45P3S

Molecular weight

2833.680000

Exact mass

2831.998470

XLogP

-25.1551

TPSA

1481.4200

HBA / HBD

42 / 0

Rotatable bonds

103

Heavy atoms / rings

205 / 3

Activity summary

IC50 unknown 17350.00000000 nM
2 activity record(s) imported

InChIKey

COIRNJFILGSQRF-HJRXVMLTSA-N

SMILES

[C]C(=O)[N][C@@H]([C][O])C(=O)[N][C]C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C]C(=O)[N][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)C(=O)[N][C@@H]([C][C]C([N])=O)C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C][N])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(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@H](C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C])C([O])=O)[C@H]([C])[O]

Aliases

BDBM50255528 (preferred) BDBM50255528 (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:BDBM50255528	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50255528	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50255528	Open	-	10.1016/j.bmc.2008.12.014 PMID: 19114310

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	[C]C(=O)[N][C@@H]([C][O])C(=O)[N][C]C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C]C(=O)[N][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)C(=O)[N][C@@H]([C][C]C([N])=O)C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C][N])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(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@H](C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C])C([O])=O)[C@H]([C])[O]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050034/BDB050034.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050034/BDB050034.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050034/BDB050034.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050034/BDB050034.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050034/BDB050034.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50255528	IC50	60540 nM	Low	DOI: 10.1016/j.bmc.2008.12.014 PMID: 19114310	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255528	IC50	17350 nM	Low	DOI: 10.1016/j.bmc.2008.12.014 PMID: 19114310	1