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BDBM761039

E3L040384
Internal ID: BDB040384
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040384/BDB040384.sdf
Basic Properties
Compound ID
E3L040384
Internal ID
BDB040384
Molecular formula
C23H22ClN3O3
Molecular weight
423.900000
Exact mass
423.134969
XLogP
3.3259
TPSA
99.0600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 540.00000000 nM
4 activity record(s) imported
InChIKey
LNLYMTINMPACNQ-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)NCc1ccc(C2CCC(=O)NC2=O)c(Cl)c1)c1cccc(C#N)c1
Aliases
BDBM761039 (preferred) N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-(3-cyanophenyl)-2-methylpropanamide (source_name) BDBM761039 (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:BDBM761039 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761039 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761039 Open - 10.7270/Q2V129KT
PubChem CID176846852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C(=O)NCc1ccc(C2CCC(=O)NC2=O)c(Cl)c1)c1cccc(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040384/BDB040384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040384/BDB040384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040384/BDB040384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040384/BDB040384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040384/BDB040384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761039 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761039 EC50 540 nM Moderate DOI: 10.7270/Q2V129KT 2 source records