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US11161839, Example 7a

E3L022255
Internal ID: BDB022255
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022255/BDB022255.sdf
Basic Properties
Compound ID
E3L022255
Internal ID
BDB022255
Molecular formula
C29H31ClN8O2
Molecular weight
559.074000
Exact mass
558.225850
XLogP
4.9530
TPSA
120.9900
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
PBPDIUBXNIXBCN-HDICACEKSA-N
SMILES
C[C@@H]1CN(c2cnc(C(C)(C)Nc3cc(=O)n(C)c4ccc(Nc5ccnc(Cl)c5C#N)cc34)nc2)C[C@H](C)O1
Aliases
BDBM522252 (preferred) US11161839, Example 7a (source_name) BDBM522252 (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:BDBM522252 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522252 Open - 10.7270/Q2320024
PubChem CID135385345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cnc(C(C)(C)Nc3cc(=O)n(C)c4ccc(Nc5ccnc(Cl)c5C#N)cc34)nc2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022255/BDB022255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022255/BDB022255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022255/BDB022255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022255/BDB022255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022255/BDB022255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522252 IC50 12 nM High DOI: 10.7270/Q2320024 1