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US12486251, Example 57

E3L003343
Internal ID: BDB003343
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003343/BDB003343.sdf
Basic Properties
Compound ID
E3L003343
Internal ID
BDB003343
Molecular formula
C24H22ClN5O
Molecular weight
431.927000
Exact mass
431.151288
XLogP
4.7326
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
NTBKLLILGBDBLT-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cnn(C)c4)c(Cl)cc32)n1
Aliases
BDBM70223 (preferred) US12486251, Example 57 (source_name) BDBM70223 (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:BDBM70223 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70223 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID166806613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cnn(C)c4)c(Cl)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003343/BDB003343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003343/BDB003343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003343/BDB003343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003343/BDB003343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003343/BDB003343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70223 IC50 36 nM High DOI: 10.1016/j.bmcl.2008.05.064 1