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BDBM733754

E3L036822
Internal ID: BDB036822
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036822/BDB036822.sdf
Basic Properties
Compound ID
E3L036822
Internal ID
BDB036822
Molecular formula
C14H14N4O3
Molecular weight
286.291000
Exact mass
286.106590
XLogP
0.1083
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
JOZJQFBLBFSVPZ-UHFFFAOYSA-N
SMILES
Cn1ncc2ccc(C(=O)NC3CCC(=O)NC3=O)cc21
Aliases
BDBM733754 (preferred) N-(2,6-dioxopiperidin-3-yl)-1-methylindazole-6-carboxamide (source_name) BDBM733754 (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:BDBM733754 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733754 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733754 Open - 10.7270/Q2FN1BRK
PubChem CID138467357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2ccc(C(=O)NC3CCC(=O)NC3=O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036822/BDB036822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036822/BDB036822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036822/BDB036822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036822/BDB036822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036822/BDB036822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733754 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records