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US9890166, Example 66

E3L016835
Internal ID: BDB016835
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016835/BDB016835.sdf
Basic Properties
Compound ID
E3L016835
Internal ID
BDB016835
Molecular formula
C29H30ClN7O2
Molecular weight
544.059000
Exact mass
543.214951
XLogP
5.1623
TPSA
88.6300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 3450.00000000 nM
1 activity record(s) imported
InChIKey
CMEIUJXPMXIULZ-UHFFFAOYSA-N
SMILES
CC(=O)N1CC=C(c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)CC1
Aliases
BDBM380679 (preferred) US9890166, Example 66 (source_name) BDBM380679 (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:BDBM380679 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380679 Open - 10.7270/Q2TM7DFQ
PubChem CID86566979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC=C(c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016835/BDB016835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016835/BDB016835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016835/BDB016835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016835/BDB016835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016835/BDB016835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380679 IC50 3450 nM Low DOI: 10.7270/Q2TM7DFQ 1