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US11020380, Example 382

E3L020912
Internal ID: BDB020912
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020912/BDB020912.sdf
Basic Properties
Compound ID
E3L020912
Internal ID
BDB020912
Molecular formula
C29H32N6O2
Molecular weight
496.615000
Exact mass
496.258674
XLogP
3.7818
TPSA
88.1100
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
NNYUYIJVUXHZTN-UHFFFAOYSA-N
SMILES
CN(C)CCCOC1C=CC(c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)=CN1
Aliases
BDBM499694 (preferred) US11020380, Example 382 (source_name) BDBM499694 (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:BDBM499694 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM499694 Open - 10.7270/Q2Z03C91
PubChem CID146626289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCOC1C=CC(c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)=CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020912/BDB020912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020912/BDB020912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020912/BDB020912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020912/BDB020912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020912/BDB020912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM499694 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1