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Neo2734

E3L019030
Internal ID: BDB019030
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB019030/BDB019030.sdf
Basic Properties
Compound ID
E3L019030
Internal ID
BDB019030
Molecular formula
C22H24F3N3O3
Molecular weight
435.446000
Exact mass
435.176976
XLogP
4.1408
TPSA
58.2800
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
KPWWFNXRLAAREN-UHFFFAOYSA-N
SMILES
Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
Aliases
BDBM449844 (preferred) Neo2734 (source_name) BDBM449844 (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:BDBM449844 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM449844 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM449844 Open - 10.7270/Q2S75MK4 PMID: 34107385
PubChem CID126582741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019030/BDB019030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019030/BDB019030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019030/BDB019030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019030/BDB019030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019030/BDB019030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM449844 Kd 19 nM High DOI: 10.7270/Q2S75MK4
PMID: 34107385 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM449844 Kd 31 nM High DOI: 10.7270/Q2S75MK4
PMID: 34107385 		1