< Back to small molecule database

BDBM547700

E3L025269
Internal ID: BDB025269
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025269/BDB025269.sdf
Basic Properties
Compound ID
E3L025269
Internal ID
BDB025269
Molecular formula
C16H12BrN3O2
Molecular weight
358.195000
Exact mass
357.011289
XLogP
2.9297
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
GAOCYDJAPSDHCW-UHFFFAOYSA-N
SMILES
O=C1CCC(n2c3cccc(Br)c3c3cccnc32)C(=O)N1
Aliases
BDBM547700 (preferred) 3-(5-Bromo-9H-pyrido[2,3-b]indol-9-yl)-2,6-piperidinedione (source_name) BDBM547700 (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:BDBM547700 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547700 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547700 Open - 10.7270/Q2GQ71ZT
PubChem CID138695791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(n2c3cccc(Br)c3c3cccnc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025269/BDB025269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025269/BDB025269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025269/BDB025269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025269/BDB025269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025269/BDB025269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547700 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records