< Back to small molecule database

US12486251, Example 56

E3L003342
Internal ID: BDB003342
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003342/BDB003342.sdf
Basic Properties
Compound ID
E3L003342
Internal ID
BDB003342
Molecular formula
C26H25F2N7O2
Molecular weight
505.529000
Exact mass
505.203779
XLogP
3.6208
TPSA
105.0400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
MFJUKZWDCZCSQC-UHFFFAOYSA-N
SMILES
CNC(=O)Cn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NC)cc4cccnc24)CCC3)cn1
Aliases
BDBM70222 (preferred) US12486251, Example 56 (source_name) BDBM70222 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM70222 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70222 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID169842963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NC)cc4cccnc24)CCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003342/BDB003342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003342/BDB003342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003342/BDB003342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003342/BDB003342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003342/BDB003342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70222 IC50 24 nM High DOI: 10.1016/j.bmcl.2008.05.064 1