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BDBM756561

E3L039562
Internal ID: BDB039562
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039562/BDB039562.sdf
Basic Properties
Compound ID
E3L039562
Internal ID
BDB039562
Molecular formula
C30H29F2N5O4
Molecular weight
564.607305
Exact mass
564.237591
XLogP
3.0195
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
NNEXECMHLRTZPN-OYLFJCJHSA-N
SMILES
[2H]C([2H])([2H])n1cc(-c2cccc(CN3CCC4(COc5c4ccc4c5CN([C@H]5CCC(=O)NC5=O)C4=O)C(F)(F)C3)c2)cn1
Aliases
BDBM756561 (preferred) BDBM756561 (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:BDBM756561 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756561 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756561 Open - 10.7270/Q21V5KQW
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])n1cc(-c2cccc(CN3CCC4(COc5c4ccc4c5CN([C@H]5CCC(=O)NC5=O)C4=O)C(F)(F)C3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039562/BDB039562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039562/BDB039562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039562/BDB039562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039562/BDB039562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039562/BDB039562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756561 IC50 300 nM Moderate DOI: 10.7270/Q21V5KQW 2 source records