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US10206931, Example 303

E3L016416
Internal ID: BDB016416
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016416/BDB016416.sdf
Basic Properties
Compound ID
E3L016416
Internal ID
BDB016416
Molecular formula
C22H23N5O
Molecular weight
373.460000
Exact mass
373.190260
XLogP
3.9239
TPSA
62.1900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
LOGSJXOCEVAPGD-CQSZACIVSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(N3CCc4ccc(-c5cnn(C)c5)cc43)c2N1
Aliases
BDBM349495 (preferred) US10206931, Example 303 (source_name) BDBM349495 (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:BDBM349495 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349495 Open - 10.7270/Q2GM89FR
PubChem CID121278145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(N3CCc4ccc(-c5cnn(C)c5)cc43)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016416/BDB016416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016416/BDB016416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016416/BDB016416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016416/BDB016416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016416/BDB016416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349495 IC50 52 nM High DOI: 10.7270/Q2GM89FR 1