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US10206931, Example 55

E3L016180
Internal ID: BDB016180
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016180/BDB016180.sdf
Basic Properties
Compound ID
E3L016180
Internal ID
BDB016180
Molecular formula
C22H25N3O
Molecular weight
347.462000
Exact mass
347.199762
XLogP
4.9404
TPSA
46.0600
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 851.00000000 nM
1 activity record(s) imported
InChIKey
ZVVXYZBNCGUJGW-CQSZACIVSA-N
SMILES
CCCc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)n(C)c2ccccc12
Aliases
BDBM349248 (preferred) US10206931, Example 55 (source_name) BDBM349248 (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:BDBM349248 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349248 Open - 10.7270/Q2GM89FR
PubChem CID121271804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)n(C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016180/BDB016180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016180/BDB016180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016180/BDB016180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016180/BDB016180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016180/BDB016180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349248 IC50 851 nM Moderate DOI: 10.7270/Q2GM89FR 1