< Back to small molecule database

Bromodomain IN-2

E3L063658
Internal ID: BDB063658
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063658/BDB063658.sdf
Basic Properties
Compound ID
E3L063658
Internal ID
BDB063658
Molecular formula
C16H17ClN2O
Molecular weight
288.778000
Exact mass
288.102941
XLogP
4.1348
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
DGJREYHVQYZTEV-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
Aliases
BDBM50623486 (preferred) Bromodomain IN-2 (source_name) BDBM50623486 (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:BDBM50623486 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623486 Open - 10.1016/j.ejmech.2023.115139 PMID: 36736153
PubChem CID162395897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063658/BDB063658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063658/BDB063658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063658/BDB063658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063658/BDB063658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063658/BDB063658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50623486 Kd 420 nM Moderate DOI: 10.1016/j.ejmech.2023.115139
PMID: 36736153 		1