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US11168070, Example 82

E3L022390
Internal ID: BDB022390
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB022390/BDB022390.sdf
Basic Properties
Compound ID
E3L022390
Internal ID
BDB022390
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 325.00000000 nM
1 activity record(s) imported
InChIKey
YARNPDZPMSTCOI-CQSZACIVSA-N
SMILES
C[C@H]1Nc2c(cccc2N2CCCc3cc(-c4cnn(C)c4)ccc32)NC1=O
Aliases
BDBM524274 (preferred) US11168070, Example 82 (source_name) BDBM524274 (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:BDBM524274 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM524274 Open - 10.7270/Q2BC42Q8
PubChem CID138655057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Nc2c(cccc2N2CCCc3cc(-c4cnn(C)c4)ccc32)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022390/BDB022390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022390/BDB022390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022390/BDB022390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022390/BDB022390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022390/BDB022390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM524274 IC50 325 nM Moderate DOI: 10.7270/Q2BC42Q8 1