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BDBM50602883

E3L062530
Internal ID: BDB062530
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062530/BDB062530.sdf
Basic Properties
Compound ID
E3L062530
Internal ID
BDB062530
Molecular formula
C28H28FN5O5
Molecular weight
533.560000
Exact mass
533.207447
XLogP
4.8454
TPSA
118.1700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
QWDFQURJNVFZTL-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
Aliases
BDBM50602883 (preferred) [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(1-hydroxyethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate (source_name) BDBM50602883 (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:BDBM50602883 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602883 Open - 10.7270/Q2VT1X5F PMID: 34962793
PubChem CID168296335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(C(=O)Nc2cc(C(C)O)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062530/BDB062530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062530/BDB062530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062530/BDB062530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062530/BDB062530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062530/BDB062530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602883 IC50 26 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1