< Back to small molecule database

BDBM50553566

E3L060435
Internal ID: BDB060435
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060435/BDB060435.sdf
Basic Properties
Compound ID
E3L060435
Internal ID
BDB060435
Molecular formula
C22H23N5O4S
Molecular weight
453.524000
Exact mass
453.147075
XLogP
2.7021
TPSA
113.4000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
UWYXZNBSTYYACD-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cnn(S(C)(=O)=O)c4)c3)cc21
Aliases
BDBM50553566 (preferred) N-methyl-7-[[3-(1-methylsulfonylpyrazol-4-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide (source_name) BDBM50553566 (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:BDBM50553566 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553566 Open - 10.1016/j.bmcl.2020.127480 PMID: 32882416
PubChem CID162655777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cnn(S(C)(=O)=O)c4)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060435/BDB060435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060435/BDB060435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060435/BDB060435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060435/BDB060435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060435/BDB060435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50553566 IC50 77 nM High DOI: 10.1016/j.bmcl.2020.127480
PMID: 32882416 		1