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BDBM655729

E3L032958
Internal ID: BDB032958
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032958/BDB032958.sdf
Basic Properties
Compound ID
E3L032958
Internal ID
BDB032958
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
3.3200
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
IHPCONNJSKZTGO-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(N2CCOC2=O)c1)c1ccccc1C1CCCN1
Aliases
BDBM655729 (preferred) N-(3-(2-oxooxazolidin-3-yl)phenyl)-2-(pyrrolidin-2-yl)benzamide (source_name) BDBM655729 (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:BDBM655729 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655729 Open - 10.7270/Q22N56JB
PubChem CID163645123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(N2CCOC2=O)c1)c1ccccc1C1CCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032958/BDB032958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032958/BDB032958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032958/BDB032958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032958/BDB032958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032958/BDB032958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655729 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1