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US9550796, Example 112

E3L012573
Internal ID: BDB012573
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012573/BDB012573.sdf
Basic Properties
Compound ID
E3L012573
Internal ID
BDB012573
Molecular formula
C26H28ClN7O2
Molecular weight
506.010000
Exact mass
505.199301
XLogP
3.3098
TPSA
88.2900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 17300.00000000 nM
1 activity record(s) imported
InChIKey
WSQOJBUQSYKMGG-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(C(=O)NCCN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cc2c1nnn2C
Aliases
BDBM274311 (preferred) US9550796, Example 112 (source_name) BDBM274311 (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:BDBM274311 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274311 Open - 10.7270/Q2QN68SK
PubChem CID118095186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C(=O)NCCN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012573/BDB012573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012573/BDB012573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012573/BDB012573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012573/BDB012573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012573/BDB012573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274311 IC50 17300 nM Low DOI: 10.7270/Q2QN68SK 1