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BDBM50631965

E3L064416
Internal ID: BDB064416
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064416/BDB064416.sdf
Basic Properties
Compound ID
E3L064416
Internal ID
BDB064416
Molecular formula
C23H22N4O2
Molecular weight
386.455000
Exact mass
386.174276
XLogP
4.0929
TPSA
74.3300
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
CXQPLOXVAGCQRG-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCCc2cc(NC(=O)c3cccc(-c4ccncc4)c3)ccc21
Aliases
BDBM50631965 (preferred) N-methyl-6-[(3-pyridin-4-ylbenzoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxamide (source_name) BDBM50631965 (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:BDBM50631965 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631965 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID172468405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCCc2cc(NC(=O)c3cccc(-c4ccncc4)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064416/BDB064416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064416/BDB064416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064416/BDB064416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064416/BDB064416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064416/BDB064416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50631965 IC50 63 nM High DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1