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US12310975, Example 310

E3L038082
Internal ID: BDB038082
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038082/BDB038082.sdf
Basic Properties
Compound ID
E3L038082
Internal ID
BDB038082
Molecular formula
C41H45ClN10O7
Molecular weight
825.327000
Exact mass
824.316121
XLogP
2.7730
TPSA
191.4100
HBA / HBD
13 / 3
Rotatable bonds
11
Heavy atoms / rings
59 / 8
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
RFMJERLFWWZBKX-UHFFFAOYSA-N
SMILES
CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21
Aliases
BDBM743769 (preferred) US12310975, Example 310 (source_name) BDBM743769 (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:BDBM743769 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743769 Open - 10.7270/Q28G8R8N
PubChem CID156291892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c(OCC(=O)NC)cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038082/BDB038082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038082/BDB038082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038082/BDB038082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038082/BDB038082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038082/BDB038082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743769 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1