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BDBM761112

E3L040456
Internal ID: BDB040456
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040456/BDB040456.sdf
Basic Properties
Compound ID
E3L040456
Internal ID
BDB040456
Molecular formula
C25H25Cl2N3O3
Molecular weight
486.399000
Exact mass
485.127297
XLogP
4.5993
TPSA
80.2000
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 50.00000000 nM
4 activity record(s) imported
InChIKey
NJYNMWPLCFINIA-UHFFFAOYSA-N
SMILES
Cn1ccc2cc(C(C)(C)C(=O)NCc3cc(Cl)c(C4CCC(=O)NC4=O)c(Cl)c3)ccc21
Aliases
BDBM761112 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methyl-2-(1-methylindol-5-yl)propanamide (source_name) BDBM761112 (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:BDBM761112 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761112 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761112 Open - 10.7270/Q2V129KT
PubChem CID176157406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cc(C(C)(C)C(=O)NCc3cc(Cl)c(C4CCC(=O)NC4=O)c(Cl)c3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040456/BDB040456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040456/BDB040456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040456/BDB040456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040456/BDB040456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040456/BDB040456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761112 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761112 EC50 50 nM High DOI: 10.7270/Q2V129KT 2 source records