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US10206931, Example 56

E3L016181
Internal ID: BDB016181
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016181/BDB016181.sdf
Basic Properties
Compound ID
E3L016181
Internal ID
BDB016181
Molecular formula
C23H27N3O
Molecular weight
361.489000
Exact mass
361.215412
XLogP
5.5143
TPSA
46.0600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
IQDDINKYXBDMEA-CQSZACIVSA-N
SMILES
Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)n(C(C)(C)C)c2ccccc12
Aliases
BDBM349249 (preferred) US10206931, Example 56 (source_name) BDBM349249 (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:BDBM349249 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349249 Open - 10.7270/Q2GM89FR
PubChem CID121271769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)n(C(C)(C)C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016181/BDB016181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016181/BDB016181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016181/BDB016181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016181/BDB016181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016181/BDB016181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349249 IC50 37 nM High DOI: 10.7270/Q2GM89FR 1