< Back to small molecule database

US9550796, Example 95

E3L012557
Internal ID: BDB012557
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012557/BDB012557.sdf
Basic Properties
Compound ID
E3L012557
Internal ID
BDB012557
Molecular formula
C25H26ClN7O3
Molecular weight
507.982000
Exact mass
507.178565
XLogP
4.7604
TPSA
107.1700
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
KDRSWORUPZEOGX-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(NC(=O)OC(C)(C)C)cn(C)c3C2c2ccc(Cl)cc2)nc2c1nnn2C
Aliases
BDBM274294 (preferred) US9550796, Example 95 (source_name) BDBM274294 (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:BDBM274294 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274294 Open - 10.7270/Q2QN68SK
PubChem CID122580640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(NC(=O)OC(C)(C)C)cn(C)c3C2c2ccc(Cl)cc2)nc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012557/BDB012557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012557/BDB012557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012557/BDB012557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012557/BDB012557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012557/BDB012557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274294 IC50 >37000 nM Low DOI: 10.7270/Q2QN68SK 1