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BDBM627113

E3L031323
Internal ID: BDB031323
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031323/BDB031323.sdf
Basic Properties
Compound ID
E3L031323
Internal ID
BDB031323
Molecular formula
C21H23N5O4
Molecular weight
409.446000
Exact mass
409.175004
XLogP
3.7978
TPSA
119.3200
HBA / HBD
4 / 4
Rotatable bonds
2
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 113.00000000 nM
2 activity record(s) imported
InChIKey
BXJGWGYJJMQYMO-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)Nc1ccc2c(c1)CCN2C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627113 (preferred) tert-butyl N-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2,3-dihydroindol-5-yl]carbamate (source_name) BDBM627113 (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:BDBM627113 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627113 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627113 Open - 10.7270/Q2HD80T6
PubChem CID137532156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)Nc1ccc2c(c1)CCN2C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031323/BDB031323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031323/BDB031323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031323/BDB031323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031323/BDB031323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031323/BDB031323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627113 Kd 113 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records