< Back to small molecule database

BDBM50649789

E3L065273
Internal ID: BDB065273
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065273/BDB065273.sdf
Basic Properties
Compound ID
E3L065273
Internal ID
BDB065273
Molecular formula
C30H29ClF4N4O3
Molecular weight
605.032000
Exact mass
604.186431
XLogP
7.9265
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
ULSNRMQJSCKPSI-BYHUZDBLSA-N
SMILES
CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(C(F)(F)F)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
Aliases
BDBM50649789 (preferred) BDBM50649789 (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:BDBM50649789 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649789 Open - 10.7270/Q2X3535D PMID: 39356741
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(C(F)(F)F)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065273/BDB065273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065273/BDB065273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065273/BDB065273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065273/BDB065273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065273/BDB065273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50649789 IC50 13 nM High DOI: 10.7270/Q2X3535D
PMID: 39356741 		1