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US9550796, Example 135

E3L012596
Internal ID: BDB012596
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012596/BDB012596.sdf
Basic Properties
Compound ID
E3L012596
Internal ID
BDB012596
Molecular formula
C27H23ClN6O2
Molecular weight
498.974000
Exact mass
498.157102
XLogP
5.1584
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
UQMYMWRETIHSGQ-QHCPKHFHSA-N
SMILES
COc1ncccc1-c1cc2c(n1C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM274334 (preferred) US9550796, Example 135 (source_name) BDBM274334 (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:BDBM274334 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274334 Open - 10.7270/Q2QN68SK
PubChem CID122553434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1cc2c(n1C)[C@H](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/BDB012596/BDB012596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012596/BDB012596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012596/BDB012596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012596/BDB012596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012596/BDB012596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274334 IC50 470 nM Moderate DOI: 10.7270/Q2QN68SK 1