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BDBM50594200

E3L062111
Internal ID: BDB062111
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062111/BDB062111.sdf
Basic Properties
Compound ID
E3L062111
Internal ID
BDB062111
Molecular formula
C27H29N3O2
Molecular weight
427.548000
Exact mass
427.225977
XLogP
6.0552
TPSA
64.0800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 263.00000000 nM
1 activity record(s) imported
InChIKey
INUCIRHSWFLFKZ-BZKVGYQJSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc(C1CC1c1ccccc1)n2[C@H]1CC[C@H](O)CC1
Aliases
BDBM50594200 (preferred) BDBM50594200 (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:BDBM50594200 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594200 Open - 10.7270/Q2V41078 PMID: 35569250
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc(C1CC1c1ccccc1)n2[C@H]1CC[C@H](O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062111/BDB062111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062111/BDB062111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062111/BDB062111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062111/BDB062111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062111/BDB062111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594200 IC50 263 nM Moderate DOI: 10.7270/Q2V41078
PMID: 35569250 		1