< Back to small molecule database

BDBM380701

E3L016857
Internal ID: BDB016857
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016857/BDB016857.sdf
Basic Properties
Compound ID
E3L016857
Internal ID
BDB016857
Molecular formula
C27H26ClFN6O2
Molecular weight
520.996000
Exact mass
520.178980
XLogP
5.4915
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
QGIHDISRDFTWAD-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(CF)nnc12
Aliases
BDBM380701 (preferred) BDBM380701 (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:BDBM380701 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380701 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(CF)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016857/BDB016857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016857/BDB016857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016857/BDB016857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016857/BDB016857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016857/BDB016857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380701 IC50 15000 nM Low DOI: 10.7270/Q2TM7DFQ 1