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BDBM50602865

E3L062512
Internal ID: BDB062512
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062512/BDB062512.sdf
Basic Properties
Compound ID
E3L062512
Internal ID
BDB062512
Molecular formula
C23H19FN4O5
Molecular weight
450.426000
Exact mass
450.133948
XLogP
3.6406
TPSA
114.9300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 9.80000000 nM
2 activity record(s) imported
InChIKey
MQCYEERDINJMKD-UHFFFAOYSA-N
SMILES
COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(=O)O)cc(-c4cnn(C)c4)c3F)c2c1
Aliases
BDBM50602865 (preferred) 3-(3-Acetyl-7-methoxyindolizine-1-carboxamido)-4-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid (source_name) BDBM50602865 (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:BDBM50602865 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602865 Open - 10.7270/Q2VT1X5F PMID: 34962793
PubChem CID168296034 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(C(=O)O)cc(-c4cnn(C)c4)c3F)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062512/BDB062512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062512/BDB062512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062512/BDB062512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062512/BDB062512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062512/BDB062512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602865 IC50 9.8 nM Very high DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602865 Kd 30 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1