< Back to small molecule database

BDBM761247

E3L040590
Internal ID: BDB040590
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040590/BDB040590.sdf
Basic Properties
Compound ID
E3L040590
Internal ID
BDB040590
Molecular formula
C22H24ClN3O3
Molecular weight
413.905000
Exact mass
413.150619
XLogP
3.1576
TPSA
88.1600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 550.00000000 nM
4 activity record(s) imported
InChIKey
HZRZLKDTLLGFCD-UHFFFAOYSA-N
SMILES
Cc1nc(CNC(=O)C(C)(C)c2ccccc2)cc(Cl)c1C1CCC(=O)NC1=O
Aliases
BDBM761247 (preferred) N-[[4-chloro-5-(2,6-dioxopiperidin-3-yl)-6-methyl-2-pyridinyl]methyl]-2-methyl-2-phenylpropanamide (source_name) BDBM761247 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761247 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761247 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761247 Open - 10.7270/Q2V129KT
PubChem CID176157303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CNC(=O)C(C)(C)c2ccccc2)cc(Cl)c1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040590/BDB040590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040590/BDB040590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040590/BDB040590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040590/BDB040590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040590/BDB040590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761247 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761247 EC50 660 nM Moderate DOI: 10.7270/Q2V129KT 2 source records