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US9890166, Example 112

E3L016881
Internal ID: BDB016881
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016881/BDB016881.sdf
Basic Properties
Compound ID
E3L016881
Internal ID
BDB016881
Molecular formula
C28H26ClN7O2
Molecular weight
528.016000
Exact mass
527.183651
XLogP
5.5279
TPSA
90.9600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 775.00000000 nM
1 activity record(s) imported
InChIKey
GAVLMQAIIHDXBG-XMMPIXPASA-N
SMILES
COc1ncccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O
Aliases
BDBM380725 (preferred) US9890166, Example 112 (source_name) BDBM380725 (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:BDBM380725 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380725 Open - 10.7270/Q2TM7DFQ
PubChem CID117723227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1nc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016881/BDB016881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016881/BDB016881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016881/BDB016881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016881/BDB016881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016881/BDB016881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380725 IC50 775 nM Moderate DOI: 10.7270/Q2TM7DFQ 1