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BDBM50250880

E3L049870
Internal ID: BDB049870
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049870/BDB049870.sdf
Basic Properties
Compound ID
E3L049870
Internal ID
BDB049870
Molecular formula
C24H25F2N5O
Molecular weight
437.494000
Exact mass
437.202717
XLogP
5.2516
TPSA
62.1900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.40000000 nM
1 activity record(s) imported
InChIKey
PEWSNHABWAWIAB-CQSZACIVSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1
Aliases
BDBM50250880 (preferred) BDBM50250880 (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:BDBM50250880 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250880 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049870/BDB049870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049870/BDB049870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049870/BDB049870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049870/BDB049870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049870/BDB049870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250880 IC50 3.4 nM Very high DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1