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BDBM50638387

E3L064724
Internal ID: BDB064724
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064724/BDB064724.sdf
Basic Properties
Compound ID
E3L064724
Internal ID
BDB064724
Molecular formula
C44H44FN7O9
Molecular weight
833.874000
Exact mass
833.318454
XLogP
4.5155
TPSA
210.5100
HBA / HBD
10 / 4
Rotatable bonds
17
Heavy atoms / rings
61 / 7
Activity summary
IC50 unknown 46.00000000 nM
3 activity record(s) imported
InChIKey
VVOJECSTVKGBLZ-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
Aliases
BDBM50638387 (preferred) BDBM50638387 (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:BDBM50638387 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50638387 medium
; target=CREB-binding protein
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50638387 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638387 Open - 10.7270/Q2NV9PV1 PMID: 38829718
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064724/BDB064724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064724/BDB064724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064724/BDB064724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064724/BDB064724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064724/BDB064724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50638387 IC50 68 nM High DOI: 10.7270/Q2NV9PV1
PMID: 38829718 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50638387 IC50 46 nM High DOI: 10.7270/Q2NV9PV1
PMID: 38829718 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50638387 IC50 790 nM Moderate DOI: 10.7270/Q2NV9PV1
PMID: 38829718 		1