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US9550796, Example 111

E3L012572
Internal ID: BDB012572
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012572/BDB012572.sdf
Basic Properties
Compound ID
E3L012572
Internal ID
BDB012572
Molecular formula
C22H19ClF2N8O2
Molecular weight
500.897000
Exact mass
500.128756
XLogP
3.8633
TPSA
109.4500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
RNLAJPMWXHNSOJ-UHFFFAOYSA-N
SMILES
CNC(=O)Nc1cn(C)c2c1C(=O)N(c1cc(C)c3nnc(C(F)F)n3n1)C2c1ccc(Cl)cc1
Aliases
BDBM274310 (preferred) US9550796, Example 111 (source_name) BDBM274310 (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:BDBM274310 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274310 Open - 10.7270/Q2QN68SK
PubChem CID118095161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1cn(C)c2c1C(=O)N(c1cc(C)c3nnc(C(F)F)n3n1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012572/BDB012572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012572/BDB012572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012572/BDB012572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012572/BDB012572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012572/BDB012572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274310 IC50 >37000 nM Low DOI: 10.7270/Q2QN68SK 1