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US11623929, Example 7

E3L029718
Internal ID: BDB029718
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029718/BDB029718.sdf
Basic Properties
Compound ID
E3L029718
Internal ID
BDB029718
Molecular formula
C14H16N4O3
Molecular weight
288.307000
Exact mass
288.122240
XLogP
0.4333
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 161.00000000 nM
2 activity record(s) imported
InChIKey
RKBFQYVTOFQJFJ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(N2CCC3(C2)NC(=O)NC3=O)cc1
Aliases
BDBM600505 (preferred) US11623929, Example 7 (source_name) BDBM600505 (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:BDBM600505 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM600505 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM600505 Open - 10.7270/Q2NG4VM8
PubChem CID156142590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(N2CCC3(C2)NC(=O)NC3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029718/BDB029718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029718/BDB029718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029718/BDB029718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029718/BDB029718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029718/BDB029718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM600505 Kd 161 nM Moderate DOI: 10.7270/Q2NG4VM8 2 source records