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BDBM761245

E3L040588
Internal ID: BDB040588
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040588/BDB040588.sdf
Basic Properties
Compound ID
E3L040588
Internal ID
BDB040588
Molecular formula
C21H22Cl2N4O3
Molecular weight
455.374611
Exact mass
454.144556
XLogP
3.2060
TPSA
101.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 150.00000000 nM
4 activity record(s) imported
InChIKey
VKROEWYACWPSOG-XERRXZQWSA-N
SMILES
[2H]C([2H])([2H])C(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)(c1ncc(C)cn1)C([2H])([2H])[2H]
Aliases
BDBM761245 (preferred) 3,3,3-trideuterio-N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(5-methylpyrimidin-2-yl)-2-(trideuteriomethyl)propanamide (source_name) BDBM761245 (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:BDBM761245 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761245 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761245 Open - 10.7270/Q2V129KT
PubChem CID176846806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])C(C(=O)NCc1cc(Cl)c(C2CCC(=O)NC2=O)c(Cl)c1)(c1ncc(C)cn1)C([2H])([2H])[2H] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040588/BDB040588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040588/BDB040588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040588/BDB040588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040588/BDB040588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040588/BDB040588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761245 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761245 EC50 150 nM Moderate DOI: 10.7270/Q2V129KT 2 source records