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BDBM733734

E3L036802
Internal ID: BDB036802
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036802/BDB036802.sdf
Basic Properties
Compound ID
E3L036802
Internal ID
BDB036802
Molecular formula
C15H16N4O3
Molecular weight
300.318000
Exact mass
300.122240
XLogP
0.4167
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
UKHXVPCDFFDTSZ-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(C(=O)NC3CCC(=O)NC3=O)cc2n1C
Aliases
BDBM733734 (preferred) N-(2,6-dioxopiperidin-3-yl)-2,3-dimethylbenzimidazole-5-carboxamide (source_name) BDBM733734 (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:BDBM733734 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733734 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733734 Open - 10.7270/Q2FN1BRK
PubChem CID138467358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(C(=O)NC3CCC(=O)NC3=O)cc2n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036802/BDB036802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036802/BDB036802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036802/BDB036802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036802/BDB036802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036802/BDB036802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733734 Kd 75000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records