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US10899769, Example 65

E3L020519
Internal ID: BDB020519
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020519/BDB020519.sdf
Basic Properties
Compound ID
E3L020519
Internal ID
BDB020519
Molecular formula
C26H26F2N6O
Molecular weight
476.531000
Exact mass
476.213616
XLogP
5.1552
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 426.00000000 nM
1 activity record(s) imported
InChIKey
ZTGCZUISBHLGKD-UHFFFAOYSA-N
SMILES
Cc1nn(C)cc1-c1nc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cc1C(F)F
Aliases
BDBM480583 (preferred) US10899769, Example 65 (source_name) BDBM480583 (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:BDBM480583 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480583 Open - 10.7270/Q2H41VJJ
PubChem CID139558457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1nc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cc1C(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020519/BDB020519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020519/BDB020519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020519/BDB020519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020519/BDB020519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020519/BDB020519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480583 IC50 426 nM Moderate DOI: 10.7270/Q2H41VJJ 1