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US10899769, Example 3

E3L020459
Internal ID: BDB020459
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020459/BDB020459.sdf
Basic Properties
Compound ID
E3L020459
Internal ID
BDB020459
Molecular formula
C25H28F2N6O
Molecular weight
466.536000
Exact mass
466.229266
XLogP
4.7159
TPSA
59.1900
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 332.00000000 nM
2 activity record(s) imported
InChIKey
KECYVMVFYPBARC-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc(C3CC3)n21
Aliases
BDBM480490 (preferred) US10899769, Example 3 (source_name) BDBM480490 (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:BDBM480490 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480490 Open - 10.7270/Q2H41VJJ
PubChem CID139558288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc(C3CC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020459/BDB020459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020459/BDB020459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020459/BDB020459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020459/BDB020459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020459/BDB020459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480490 IC50 332 nM Moderate DOI: 10.7270/Q2H41VJJ 2 source records