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BDBM761142

E3L040485
Internal ID: BDB040485
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040485/BDB040485.sdf
Basic Properties
Compound ID
E3L040485
Internal ID
BDB040485
Molecular formula
C26H26Cl2N4O4
Molecular weight
529.424000
Exact mass
528.133111
XLogP
3.7649
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 30.00000000 nM
4 activity record(s) imported
InChIKey
KOALGQAMUABJLE-UHFFFAOYSA-N
SMILES
Cn1ncc2ccc(C3(C(=O)NCc4cc(Cl)c(C5CCC(=O)NC5=O)c(Cl)c4)CCOCC3)cc21
Aliases
BDBM761142 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-4-(1-methylindazol-6-yl)oxane-4-carboxamide (source_name) BDBM761142 (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:BDBM761142 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761142 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761142 Open - 10.7270/Q2V129KT
PubChem CID176846932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2ccc(C3(C(=O)NCc4cc(Cl)c(C5CCC(=O)NC5=O)c(Cl)c4)CCOCC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040485/BDB040485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040485/BDB040485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040485/BDB040485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040485/BDB040485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040485/BDB040485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761142 EC50 30 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761142 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records