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BDBM50602884

E3L062531
Internal ID: BDB062531
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062531/BDB062531.sdf
Basic Properties
Compound ID
E3L062531
Internal ID
BDB062531
Molecular formula
C26H25FN4O4
Molecular weight
476.508000
Exact mass
476.185984
XLogP
4.7936
TPSA
97.8600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4.20000000 nM
2 activity record(s) imported
InChIKey
KKCORLIQMAQULG-UHFFFAOYSA-N
SMILES
COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(C)O)cc(-c4cnn(C5CC5)c4)c3F)c2c1
Aliases
BDBM50602884 (preferred) 3-Acetyl-N-(3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(1-hydroxyethyl)phenyl)-7-methoxyindolizine-1-carboxamide (source_name) BDBM50602884 (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:BDBM50602884 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602884 Open - 10.7270/Q2VT1X5F PMID: 34962793
PubChem CID163196288 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(C)O)cc(-c4cnn(C5CC5)c4)c3F)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062531/BDB062531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062531/BDB062531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062531/BDB062531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062531/BDB062531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062531/BDB062531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602884 IC50 4.2 nM Very high DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50602884 Kd 58 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1