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BDBM755897

E3L039379
Internal ID: BDB039379
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039379/BDB039379.sdf
Basic Properties
Compound ID
E3L039379
Internal ID
BDB039379
Molecular formula
C29H25Cl2N5O3
Molecular weight
562.457000
Exact mass
561.133445
XLogP
4.4014
TPSA
95.8100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
VUHHUABBNROUDO-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(-c4cc(CNCCc5ccc(Cl)cc5Cl)cn5ccnc45)ccc3C2=O)C(=O)N1
Aliases
BDBM755897 (preferred) 3-(5-(6-(((2,4-Dichloro-phenethyl)amino)methyl)imi-dazo[1,2-a]pyridin-8-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755897 (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:BDBM755897 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755897 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755897 Open - 10.7270/Q2WM1K1R
PubChem CID169206806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(-c4cc(CNCCc5ccc(Cl)cc5Cl)cn5ccnc45)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039379/BDB039379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039379/BDB039379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039379/BDB039379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039379/BDB039379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039379/BDB039379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755897 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records