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BDBM50250895

E3L049881
Internal ID: BDB049881
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049881/BDB049881.sdf
Basic Properties
Compound ID
E3L049881
Internal ID
BDB049881
Molecular formula
C23H28N4O3
Molecular weight
408.502000
Exact mass
408.216141
XLogP
3.0204
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
NOUWNNKJXITJIE-OAHLLOKOSA-N
SMILES
COc1cccc2c1N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
Aliases
BDBM50250895 (preferred) (3R)-N-[3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-3-methyl-2-oxo-3,4-dihydro-1H-quinoxaline-5-carboxamide (source_name) BDBM50250895 (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:BDBM50250895 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250895 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID137638314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049881/BDB049881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049881/BDB049881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049881/BDB049881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049881/BDB049881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049881/BDB049881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250895 IC50 580 nM Moderate DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1