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BDBM50602878

E3L062525
Internal ID: BDB062525
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062525/BDB062525.sdf
Basic Properties
Compound ID
E3L062525
Internal ID
BDB062525
Molecular formula
C24H22FN5O3
Molecular weight
447.470000
Exact mass
447.170668
XLogP
3.8062
TPSA
114.6500
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
KGZLXONVRPZAOA-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12
Aliases
BDBM50602878 (preferred) 3-Acetyl-7-amino-N-(3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)indolizine-1-carboxamide (source_name) BDBM50602878 (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:BDBM50602878 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602878 Open - 10.7270/Q2VT1X5F PMID: 34962793
PubChem CID156784245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062525/BDB062525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062525/BDB062525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062525/BDB062525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062525/BDB062525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062525/BDB062525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602878 IC50 3 nM Very high DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1