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US9624247, Example 4

E3L014103
Internal ID: BDB014103
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014103/BDB014103.sdf
Basic Properties
Compound ID
E3L014103
Internal ID
BDB014103
Molecular formula
C25H25ClN6O2
Molecular weight
476.968000
Exact mass
476.172752
XLogP
4.4696
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
SCOGYYPZUPWMLU-UHFFFAOYSA-N
SMILES
COCCn1nc(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM318842 (preferred) US9624247, Example 4 (source_name) BDBM318842 (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:BDBM318842 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318842 Open - 10.7270/Q28S4S02
PubChem CID121268849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1nc(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014103/BDB014103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014103/BDB014103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014103/BDB014103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014103/BDB014103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014103/BDB014103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318842 IC50 7300 nM Low DOI: 10.7270/Q28S4S02 1