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BDBM627083

E3L031295
Internal ID: BDB031295
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031295/BDB031295.sdf
Basic Properties
Compound ID
E3L031295
Internal ID
BDB031295
Molecular formula
C18H16N4O4
Molecular weight
352.350000
Exact mass
352.117155
XLogP
2.2374
TPSA
107.2900
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
STERQOCLMKBUBU-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc2c1CCN2C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627083 (preferred) Methyl 1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2,3-dihydroindole-4-carboxylate (source_name) BDBM627083 (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:BDBM627083 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627083 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627083 Open - 10.7270/Q2HD80T6
PubChem CID137526213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc2c1CCN2C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031295/BDB031295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031295/BDB031295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031295/BDB031295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031295/BDB031295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031295/BDB031295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627083 Kd 25 nM High DOI: 10.7270/Q2HD80T6 2 source records