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US9890166, Example 61

E3L016830
Internal ID: BDB016830
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016830/BDB016830.sdf
Basic Properties
Compound ID
E3L016830
Internal ID
BDB016830
Molecular formula
C27H27ClN6O3
Molecular weight
519.005000
Exact mass
518.183316
XLogP
4.9612
TPSA
87.3000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 17900.00000000 nM
1 activity record(s) imported
InChIKey
NBBLMCRKPAWOPH-XMMPIXPASA-N
SMILES
COc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)cc2c1nnn2C
Aliases
BDBM380674 (preferred) US9890166, Example 61 (source_name) BDBM380674 (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:BDBM380674 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380674 Open - 10.7270/Q2TM7DFQ
PubChem CID86566904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016830/BDB016830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016830/BDB016830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016830/BDB016830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016830/BDB016830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016830/BDB016830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380674 IC50 17900 nM Low DOI: 10.7270/Q2TM7DFQ 1