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BDBM761073

E3L040417
Internal ID: BDB040417
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040417/BDB040417.sdf
Basic Properties
Compound ID
E3L040417
Internal ID
BDB040417
Molecular formula
C23H22Cl2FN3O4
Molecular weight
494.350000
Exact mass
493.097140
XLogP
3.3456
TPSA
118.3600
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 70.00000000 nM
4 activity record(s) imported
InChIKey
VVIBUETZPIWFJO-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(C(N)=O)cc1F
Aliases
BDBM761073 (preferred) 4-[1-[[3,5-Dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methylamino]-2-methyl-1-oxopropan-2-yl]-3-fluorobenzamide (source_name) BDBM761073 (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:BDBM761073 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761073 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761073 Open - 10.7270/Q2V129KT
PubChem CID176157421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(C(N)=O)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040417/BDB040417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040417/BDB040417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040417/BDB040417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040417/BDB040417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040417/BDB040417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761073 EC50 70 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761073 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records