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US9763922, Example 76

E3L014756
Internal ID: BDB014756
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014756/BDB014756.sdf
Basic Properties
Compound ID
E3L014756
Internal ID
BDB014756
Molecular formula
C27H32N4O2
Molecular weight
444.579000
Exact mass
444.252526
XLogP
5.0517
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
COHJFFNOXQFYOA-UHFFFAOYSA-N
SMILES
CCC(O)c1cccc(-c2cccc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c2)c1
Aliases
BDBM340545 (preferred) US9763922, Example 76 (source_name) BDBM340545 (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:BDBM340545 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340545 Open - 10.7270/Q23N25G6
PubChem CID121373151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)c1cccc(-c2cccc(Nc3nn(CC4CC4)c4c3CN(C(C)=O)CC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014756/BDB014756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014756/BDB014756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014756/BDB014756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014756/BDB014756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014756/BDB014756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340545 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1