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BDBM73007

E3L003450
Internal ID: BDB003450
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003450/BDB003450.sdf
Basic Properties
Compound ID
E3L003450
Internal ID
BDB003450
Molecular formula
C32H35F2N3O3
Molecular weight
547.646000
Exact mass
547.264648
XLogP
7.3496
TPSA
57.8700
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 9.60000000 nM
2 activity record(s) imported
InChIKey
IEPIRNIELGILEN-GDICOMATSA-N
SMILES
COc1cccc(-c2nc3cc(C4C(C)=NOC4C)ccc3n2[C@H]2CC[C@H](OC)CC2)c1C1=CC(F)C(F)C=C1
Aliases
BDBM73007 (preferred) BDBM73007 (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:BDBM73007 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM73007 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73007 Open - 10.7270/Q2T158D0
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc3cc(C4C(C)=NOC4C)ccc3n2[C@H]2CC[C@H](OC)CC2)c1C1=CC(F)C(F)C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003450/BDB003450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003450/BDB003450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003450/BDB003450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003450/BDB003450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003450/BDB003450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM73007 IC50 22 nM High DOI: 10.7270/Q2T158D0 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM73007 IC50 9.6 nM Very high DOI: 10.7270/Q2T158D0 1