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US12310975, Example 470

E3L038237
Internal ID: BDB038237
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038237/BDB038237.sdf
Basic Properties
Compound ID
E3L038237
Internal ID
BDB038237
Molecular formula
C33H31ClN8O8
Molecular weight
703.112000
Exact mass
702.195338
XLogP
1.8595
TPSA
194.1600
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
50 / 6
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
VAZUTXMDDPHYRY-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N(C)C)ncc3Cl)ccc2n(CCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1=O
Aliases
BDBM743924 (preferred) US12310975, Example 470 (source_name) BDBM743924 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743924 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743924 Open - 10.7270/Q28G8R8N
PubChem CID156278443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N(C)C)ncc3Cl)ccc2n(CCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038237/BDB038237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038237/BDB038237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038237/BDB038237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038237/BDB038237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038237/BDB038237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743924 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1