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US12310975, Example 167

E3L037954
Internal ID: BDB037954
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB037954/BDB037954.sdf
Basic Properties
Compound ID
E3L037954
Internal ID
BDB037954
Molecular formula
C50H52ClN9O7
Molecular weight
926.475000
Exact mass
925.367823
XLogP
5.1378
TPSA
180.3300
HBA / HBD
12 / 3
Rotatable bonds
12
Heavy atoms / rings
67 / 9
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
WDABFWVBRXLBGY-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCCC(COc5ccc(C6CCN(CC#Cc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743641 (preferred) US12310975, Example 167 (source_name) BDBM743641 (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:BDBM743641 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743641 Open - 10.7270/Q28G8R8N
PubChem CID156278325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCCC(COc5ccc(C6CCN(CC#Cc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)cc5)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037954/BDB037954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037954/BDB037954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037954/BDB037954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037954/BDB037954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037954/BDB037954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743641 IC50 30 nM High DOI: 10.7270/Q28G8R8N 1