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US10899769, Example 13

E3L020469
Internal ID: BDB020469
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020469/BDB020469.sdf
Basic Properties
Compound ID
E3L020469
Internal ID
BDB020469
Molecular formula
C24H23N5OS
Molecular weight
429.549000
Exact mass
429.162331
XLogP
4.9406
TPSA
63.9100
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 187.00000000 nM
1 activity record(s) imported
InChIKey
HSOYPKXYVCVZOK-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2cc3cccc(-c4nc(C5CC5)n5c4CN(C)C(=O)C5C)c3cn2)s1
Aliases
BDBM480529 (preferred) US10899769, Example 13 (source_name) BDBM480529 (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:BDBM480529 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480529 Open - 10.7270/Q2H41VJJ
PubChem CID139558281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2cc3cccc(-c4nc(C5CC5)n5c4CN(C)C(=O)C5C)c3cn2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020469/BDB020469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020469/BDB020469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020469/BDB020469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020469/BDB020469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020469/BDB020469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480529 IC50 187 nM Moderate DOI: 10.7270/Q2H41VJJ 1