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BDBM761275

E3L040618
Internal ID: BDB040618
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040618/BDB040618.sdf
Basic Properties
Compound ID
E3L040618
Internal ID
BDB040618
Molecular formula
C22H21ClF3N3O4
Molecular weight
483.874000
Exact mass
483.117268
XLogP
3.5897
TPSA
97.3900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 110.00000000 nM
4 activity record(s) imported
InChIKey
OYWACFFEUOIJJS-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCc1cc(F)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(OC(F)F)nc1
Aliases
BDBM761275 (preferred) N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-[6-(difluoromethoxy)-3-pyridinyl]-2-methylpropanamide (source_name) BDBM761275 (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:BDBM761275 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761275 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761275 Open - 10.7270/Q2V129KT
PubChem CID176846756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)NCc1cc(F)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ccc(OC(F)F)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040618/BDB040618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040618/BDB040618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040618/BDB040618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040618/BDB040618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040618/BDB040618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761275 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761275 EC50 110 nM Moderate DOI: 10.7270/Q2V129KT 2 source records