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US10206931, Example 144

E3L016261
Internal ID: BDB016261
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016261/BDB016261.sdf
Basic Properties
Compound ID
E3L016261
Internal ID
BDB016261
Molecular formula
C24H20N2O4S
Molecular weight
432.501000
Exact mass
432.114378
XLogP
4.6548
TPSA
77.4000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 547.00000000 nM
1 activity record(s) imported
InChIKey
HLNFOICKTJHEQN-MRXNPFEDSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1
Aliases
BDBM349336 (preferred) US10206931, Example 144 (source_name) BDBM349336 (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:BDBM349336 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349336 Open - 10.7270/Q2GM89FR
PubChem CID121278086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016261/BDB016261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016261/BDB016261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016261/BDB016261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016261/BDB016261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016261/BDB016261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349336 IC50 547 nM Moderate DOI: 10.7270/Q2GM89FR 1