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US9550796, Example 66

E3L012536
Internal ID: BDB012536
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012536/BDB012536.sdf
Basic Properties
Compound ID
E3L012536
Internal ID
BDB012536
Molecular formula
C27H22Cl2N4O3
Molecular weight
521.404000
Exact mass
520.106896
XLogP
4.9440
TPSA
69.2400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
NYYPYDLZLGCKOU-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)ccc1=O
Aliases
BDBM274268 (preferred) US9550796, Example 66 (source_name) BDBM274268 (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:BDBM274268 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274268 Open - 10.7270/Q2QN68SK
PubChem CID122553397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3c(n2C2CC2)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012536/BDB012536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012536/BDB012536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012536/BDB012536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012536/BDB012536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012536/BDB012536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274268 IC50 240 nM Moderate DOI: 10.7270/Q2QN68SK 1