< Back to small molecule database

BDBM748990

E3L038960
Internal ID: BDB038960
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038960/BDB038960.sdf
Basic Properties
Compound ID
E3L038960
Internal ID
BDB038960
Molecular formula
C29H34FN3O5
Molecular weight
523.605000
Exact mass
523.248249
XLogP
5.4706
TPSA
93.8900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
IHIUHXMYBDZQLF-YYWHXJBOSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@H]4CC[C@H](C(=O)O)CC4)n3[C@@H](C)Cc3ccc(F)c(OC)c3)c2C1
Aliases
BDBM748990 (preferred) BDBM748990 (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:BDBM748990 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748990 Open - 10.7270/Q25D8XFB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc([C@H]4CC[C@H](C(=O)O)CC4)n3[C@@H](C)Cc3ccc(F)c(OC)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038960/BDB038960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038960/BDB038960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038960/BDB038960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038960/BDB038960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038960/BDB038960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748990 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1