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BDBM50506380

E3L058254
Internal ID: BDB058254
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058254/BDB058254.sdf
Basic Properties
Compound ID
E3L058254
Internal ID
BDB058254
Molecular formula
C27H23F4N5O4
Molecular weight
557.504000
Exact mass
557.168617
XLogP
3.2716
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1.80000000 nM
3 activity record(s) imported
InChIKey
VDEZYUOBIXKTHI-NVQXNPDNSA-N
SMILES
Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1
Aliases
BDBM50506380 (preferred) BDBM50506380 (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:BDBM50506380 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50506380 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506380 Open - 10.7270/Q222302Z; 10.1021/acs.jmedchem.9b01721 PMID: 31910017
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058254/BDB058254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058254/BDB058254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058254/BDB058254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058254/BDB058254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058254/BDB058254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50506380 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506380 IC50 1.8 nM Very high DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506380 IC50 48 nM High DOI: 10.7270/Q222302Z 1