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BDBM50584925

E3L061689
Internal ID: BDB061689
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB061689/BDB061689.sdf
Basic Properties
Compound ID
E3L061689
Internal ID
BDB061689
Molecular formula
C30H39FN8O2
Molecular weight
562.694000
Exact mass
562.318001
XLogP
3.3197
TPSA
107.7600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
Kd < 316.00000000 nM
3 activity record(s) imported
InChIKey
NGXAMXNWIHBLBN-JIMJEQGWSA-N
SMILES
Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
Aliases
BDBM50584925 (preferred) BDBM50584925 (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:BDBM50584925 medium
; target=Histone acetyltransferase p300
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584925 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50584925 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584925 Open - 10.1021/acs.jmedchem.1c01871 PMID: 35133824
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061689/BDB061689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061689/BDB061689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061689/BDB061689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061689/BDB061689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061689/BDB061689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50584925 Kd <316 nM Uncertain DOI: 10.1021/acs.jmedchem.1c01871
PMID: 35133824 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50584925 Kd <3162 nM Uncertain DOI: 10.1021/acs.jmedchem.1c01871
PMID: 35133824 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50584925 Kd <316 nM Uncertain DOI: 10.1021/acs.jmedchem.1c01871
PMID: 35133824 		1