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BDBM761197

E3L040540
Internal ID: BDB040540
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040540/BDB040540.sdf
Basic Properties
Compound ID
E3L040540
Internal ID
BDB040540
Molecular formula
C21H20Cl2F2N4O4
Molecular weight
501.317000
Exact mass
500.082967
XLogP
3.4990
TPSA
110.2800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 80.00000000 nM
4 activity record(s) imported
InChIKey
SLVOAXDPXTZPDZ-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ncc(OC(F)F)cn1
Aliases
BDBM761197 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpropanamide (source_name) BDBM761197 (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:BDBM761197 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761197 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761197 Open - 10.7270/Q2V129KT
PubChem CID176157256 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)c1ncc(OC(F)F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040540/BDB040540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040540/BDB040540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040540/BDB040540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040540/BDB040540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040540/BDB040540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761197 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761197 EC50 80 nM High DOI: 10.7270/Q2V129KT 2 source records