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BDBM50602869

E3L062516
Internal ID: BDB062516
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062516/BDB062516.sdf
Basic Properties
Compound ID
E3L062516
Internal ID
BDB062516
Molecular formula
C23H21FN4O4
Molecular weight
436.443000
Exact mass
436.154683
XLogP
3.4347
TPSA
97.8600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
BFOSEOLXWOXFQF-UHFFFAOYSA-N
SMILES
COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
Aliases
BDBM50602869 (preferred) 3-acetyl-N-(2-fluoro-5-(hydroxymethyl)-3-(1-methyl-1H-pyrazol-4-yl)phenyl)-7-methoxyindolizine-1-carboxamide (source_name) BDBM50602869 (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:BDBM50602869 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602869 Open - 10.7270/Q2VT1X5F; 10.1021/acs.jmedchem.2c01638 PMID: 34962793; 36695774
PubChem CID138377385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccn2c(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/BDB062516/BDB062516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062516/BDB062516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062516/BDB062516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062516/BDB062516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062516/BDB062516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602869 IC50 12 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602869 IC50 101 nM Moderate DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1