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US10899769, Example 62

E3L020516
Internal ID: BDB020516
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020516/BDB020516.sdf
Basic Properties
Compound ID
E3L020516
Internal ID
BDB020516
Molecular formula
C24H24N6O
Molecular weight
412.497000
Exact mass
412.201159
XLogP
3.9092
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
NGRKNMYUPWAPCQ-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(-c3cccc4cc(-c5ccn(C)n5)ncc34)nc(C3CC3)n21
Aliases
BDBM480579 (preferred) US10899769, Example 62 (source_name) BDBM480579 (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:BDBM480579 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480579 Open - 10.7270/Q2H41VJJ
PubChem CID139558429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(-c3cccc4cc(-c5ccn(C)n5)ncc34)nc(C3CC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020516/BDB020516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020516/BDB020516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020516/BDB020516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020516/BDB020516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020516/BDB020516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480579 IC50 164 nM Moderate DOI: 10.7270/Q2H41VJJ 1