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BDBM761204

E3L040547
Internal ID: BDB040547
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040547/BDB040547.sdf
Basic Properties
Compound ID
E3L040547
Internal ID
BDB040547
Molecular formula
C22H21Cl2F3N4O3
Molecular weight
517.335000
Exact mass
516.094281
XLogP
4.0024
TPSA
101.0500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 220.00000000 nM
4 activity record(s) imported
InChIKey
NBFDEVDFGCLHFB-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)c1ncc(CC(F)(F)F)cn1
Aliases
BDBM761204 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methyl-2-[5-(2,2,2-trifluoroethyl)pyrimidin-2-yl]propanamide (source_name) BDBM761204 (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:BDBM761204 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761204 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761204 Open - 10.7270/Q2V129KT
PubChem CID176157543 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(CC(F)(F)F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040547/BDB040547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040547/BDB040547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040547/BDB040547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040547/BDB040547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040547/BDB040547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761204 EC50 220 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761204 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records