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BDBM50602874

E3L062521
Internal ID: BDB062521
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062521/BDB062521.sdf
Basic Properties
Compound ID
E3L062521
Internal ID
BDB062521
Molecular formula
C23H22FN5O3
Molecular weight
435.459000
Exact mass
435.170668
XLogP
3.4678
TPSA
100.6600
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
GNVGZNTWMDXJQD-UHFFFAOYSA-N
SMILES
CNc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
Aliases
BDBM50602874 (preferred) 3-Acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-(methylamino)indolizine-1-carboxamide (source_name) BDBM50602874 (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:BDBM50602874 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602874 Open - 10.7270/Q2VT1X5F PMID: 34962793
PubChem CID154631632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062521/BDB062521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062521/BDB062521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062521/BDB062521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062521/BDB062521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062521/BDB062521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602874 IC50 2.1 nM Very high DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1