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BDBM627134

E3L031344
Internal ID: BDB031344
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031344/BDB031344.sdf
Basic Properties
Compound ID
E3L031344
Internal ID
BDB031344
Molecular formula
C15H14N4O
Molecular weight
266.304000
Exact mass
266.116761
XLogP
2.1326
TPSA
77.9100
HBA / HBD
3 / 3
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
Kd unknown 168.00000000 nM
2 activity record(s) imported
InChIKey
QRYUEFSCINEJTP-UHFFFAOYSA-N
SMILES
Nc1ccc2c(c1)CCN2c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627134 (preferred) 5-(5-Amino-2,3-dihydroindol-1-yl)-1,3-dihydrobenzimidazol-2-one (source_name) BDBM627134 (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:BDBM627134 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627134 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627134 Open - 10.7270/Q2HD80T6
PubChem CID137526033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(c1)CCN2c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031344/BDB031344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031344/BDB031344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031344/BDB031344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031344/BDB031344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031344/BDB031344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627134 Kd 168 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records