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BDBM50579717

E3L061300
Internal ID: BDB061300
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB061300/BDB061300.sdf
Basic Properties
Compound ID
E3L061300
Internal ID
BDB061300
Molecular formula
C24H30N4O3
Molecular weight
422.529000
Exact mass
422.231791
XLogP
3.4105
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XZQSPHYHBYGJPB-INIZCTEOSA-N
SMILES
COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@@H](C)CC(=O)N3)CCC2
Aliases
BDBM50579717 (preferred) (4S)-N-[3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (source_name) BDBM50579717 (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:BDBM50579717 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579717 Open - 10.1021/acs.jmedchem.1c00348 PMID: 34255515
PubChem CID166626522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@@H](C)CC(=O)N3)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061300/BDB061300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061300/BDB061300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061300/BDB061300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061300/BDB061300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061300/BDB061300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50579717 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.1c00348
PMID: 34255515 		1