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R7

E3L067360
Internal ID: LIG001930
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001930/LIG001930.sdf
Basic Properties
Compound ID
E3L067360
Internal ID
LIG001930
Molecular formula
C14H13N3O3
Molecular weight
271.276000
Exact mass
271.095691
XLogP
0.7029
TPSA
91.0600
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
ZCTRHIPLIVOKIE-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)c2c[nH]c3ccccc23)C(=O)N1
Aliases
R7 (preferred) BDBM631080 (source_id) MolGlueDB:1387 (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:BDBM631080 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631080 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1387 Open -
BindingDB BDBM631080 Open - 10.7270/Q20869GN
BindingDB
Related evidence		 BDBM631090 Open - 10.7270/Q20869GN
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM631091 Open - 10.7270/Q20869GN
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM631080 BDBM631080 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
BindingDB:BDBM631090 BDBM631090 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM631090 BDBM631090 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.782609 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631091 BDBM631091 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.782609 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM631091 BDBM631091 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(NC(=O)c2c[nH]c3ccccc23)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001930/LIG001930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001930/LIG001930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001930/LIG001930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001930/LIG001930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001930/LIG001930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631080 Kd 28 nM High DOI: 10.7270/Q20869GN 2 source records