< Back to small molecule database

BDBM761229

E3L040572
Internal ID: BDB040572
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040572/BDB040572.sdf
Basic Properties
Compound ID
E3L040572
Internal ID
BDB040572
Molecular formula
C22H24Cl2N4O4
Molecular weight
479.364000
Exact mass
478.117461
XLogP
3.2146
TPSA
110.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 80.00000000 nM
4 activity record(s) imported
InChIKey
YECOEYCEQWIZEB-UHFFFAOYSA-N
SMILES
COc1cnc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)nc1C
Aliases
BDBM761229 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-methoxy-4-methylpyrimidin-2-yl)-2-methylpropanamide (source_name) BDBM761229 (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:BDBM761229 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761229 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761229 Open - 10.7270/Q2V129KT
PubChem CID176157135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040572/BDB040572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040572/BDB040572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040572/BDB040572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040572/BDB040572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040572/BDB040572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761229 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761229 EC50 80 nM High DOI: 10.7270/Q2V129KT 2 source records