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US9550796, Example 88

E3L012551
Internal ID: BDB012551
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012551/BDB012551.sdf
Basic Properties
Compound ID
E3L012551
Internal ID
BDB012551
Molecular formula
C19H15ClFN3O2
Molecular weight
371.799000
Exact mass
371.083683
XLogP
3.2661
TPSA
47.2400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 7600.00000000 nM
1 activity record(s) imported
InChIKey
IXWMDWQZYYSEGS-UHFFFAOYSA-N
SMILES
Cn1ccc2c1C(c1ccc(F)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM274287 (preferred) US9550796, Example 88 (source_name) BDBM274287 (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:BDBM274287 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274287 Open - 10.7270/Q2QN68SK
PubChem CID122553378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c1C(c1ccc(F)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012551/BDB012551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012551/BDB012551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012551/BDB012551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012551/BDB012551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012551/BDB012551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274287 IC50 7600 nM Low DOI: 10.7270/Q2QN68SK 1