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BDBM448625

E3L018978
Internal ID: BDB018978
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018978/BDB018978.sdf
Basic Properties
Compound ID
E3L018978
Internal ID
BDB018978
Molecular formula
C22H20F2N4O2
Molecular weight
410.424000
Exact mass
410.155432
XLogP
4.5539
TPSA
56.2000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 481.00000000 nM
2 activity record(s) imported
InChIKey
YXQZNLWHTIKLAH-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4oc(=O)n(C)c4c2)CCC3)cn1
Aliases
BDBM448625 (preferred) 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-1,3-benzoxazol-2-one (source_name) BDBM448625 (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:BDBM448625 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448625 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132169015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4oc(=O)n(C)c4c2)CCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018978/BDB018978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018978/BDB018978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018978/BDB018978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018978/BDB018978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018978/BDB018978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448625 IC50 481 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448625 IC50 481 nM Moderate DOI: 10.7270/Q2BV7KP0 1