< Back to small molecule database

I-Brd9

E3L046688
Internal ID: BDB046688
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046688/BDB046688.sdf
Basic Properties
Compound ID
E3L046688
Internal ID
BDB046688
Molecular formula
C22H22F3N3O3S2
Molecular weight
497.564000
Exact mass
497.105468
XLogP
4.2609
TPSA
92.0200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 3054.00000000 nM
1 activity record(s) imported
InChIKey
WRUWGLUCNBMGPS-UHFFFAOYSA-N
SMILES
CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
Aliases
BDBM50147620 (preferred) I-Brd9 (source_name) BDBM50147620 (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:BDBM50147620 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50147620 Open - 10.1021/acs.jmedchem.5b00256 PMID: 25856009
PubChem CID91668541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046688/BDB046688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046688/BDB046688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046688/BDB046688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046688/BDB046688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046688/BDB046688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50147620 IC50 3054 nM Low DOI: 10.1021/acs.jmedchem.5b00256
PMID: 25856009 		1