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dBET-6

E3L066138
Internal ID: LIG000708
MGD Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000708/LIG000708.sdf
Basic Properties
Compound ID
E3L066138
Internal ID
LIG000708
Molecular formula
C42H45ClN8O7S
Molecular weight
841.391000
Exact mass
840.282044
XLogP
5.2429
TPSA
194.0500
HBA / HBD
11 / 3
Rotatable bonds
16
Heavy atoms / rings
59 / 7
Activity summary
IC50 unknown 14.00000000 nM
4 activity record(s) imported
InChIKey
JGQPZPLJOBHHBK-UFXYQILXSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
Aliases
dBET-6 (preferred) BDBM511598 (source_id) MolGlueDB:262 (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:BDBM511598 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511598 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB262 Open -
BindingDB BDBM511598 Open - 10.7270/Q2G44TFM
BindingDB
Related evidence		 BDBM511597 Open - 10.7270/Q2G44TFM
high_similarity_chiral_candidate; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM511598 BDBM511598 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:BDBM511597 BDBM511597 high_similarity_chiral_candidate keep_bindingdb_high_similarity_candidate 1.000000
chiral 1.000000 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000708/LIG000708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000708/LIG000708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000708/LIG000708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000708/LIG000708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000708/LIG000708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511598 IC50 134 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511598 IC50 14 nM High DOI: 10.7270/Q2G44TFM 2 source records