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BDBM50631964

E3L064415
Internal ID: BDB064415
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064415/BDB064415.sdf
Basic Properties
Compound ID
E3L064415
Internal ID
BDB064415
Molecular formula
C24H29N3O2
Molecular weight
391.515000
Exact mass
391.225977
XLogP
4.6939
TPSA
53.6000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
JNZGQYRALRQXFZ-AUNFYEFLSA-N
SMILES
COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@@H](C)C(=O)N3)CCC2
Aliases
BDBM50631964 (preferred) (3S)-5-[(E)-5-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)pent-1-enyl]-3-methyl-3,4-dihydro-1H-quinoxalin-2-one (source_name) BDBM50631964 (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:BDBM50631964 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631964 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID172471076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@@H](C)C(=O)N3)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064415/BDB064415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064415/BDB064415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064415/BDB064415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064415/BDB064415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064415/BDB064415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50631964 Kd 102 nM Moderate DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1