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BDBM50562132

E3L060630
Internal ID: BDB060630
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060630/BDB060630.sdf
Basic Properties
Compound ID
E3L060630
Internal ID
BDB060630
Molecular formula
C24H30N4O3
Molecular weight
422.529000
Exact mass
422.231791
XLogP
3.3288
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
UXOXZQLQJWZVRM-MRXNPFEDSA-N
SMILES
COc1ccc2c(c1)N(CCCNC(=O)c1cc(C)cc3c1N[C@H](C)C(=O)N3)CCC2
Aliases
BDBM50562132 (preferred) (3R)-N-[3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-3,7-dimethyl-2-oxo-3,4-dihydro-1H-quinoxaline-5-carboxamide (source_name) BDBM50562132 (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:BDBM50562132 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562132 Open - 10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem CID162670656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)N(CCCNC(=O)c1cc(C)cc3c1N[C@H](C)C(=O)N3)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060630/BDB060630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060630/BDB060630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060630/BDB060630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060630/BDB060630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060630/BDB060630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562132 IC50 320 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1