< Back to small molecule database

BDBM448543

E3L018914
Internal ID: BDB018914
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018914/BDB018914.sdf
Basic Properties
Compound ID
E3L018914
Internal ID
BDB018914
Molecular formula
C25H28F2N6O
Molecular weight
466.536000
Exact mass
466.229266
XLogP
4.6759
TPSA
65.4300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
LRSKPTJETNZLSV-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCNc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
Aliases
BDBM448543 (preferred) 7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxamide (source_name) BDBM448543 (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:BDBM448543 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448543 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132168940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCNc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018914/BDB018914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018914/BDB018914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018914/BDB018914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018914/BDB018914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018914/BDB018914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448543 IC50 8 nM Very high DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448543 IC50 8 nM Very high DOI: 10.7270/Q2BV7KP0 1