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US12310975, Example 355

E3L038126
Internal ID: BDB038126
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038126/BDB038126.sdf
Basic Properties
Compound ID
E3L038126
Internal ID
BDB038126
Molecular formula
C41H48ClFN10O6
Molecular weight
831.350000
Exact mass
830.343085
XLogP
3.3400
TPSA
183.1300
HBA / HBD
12 / 4
Rotatable bonds
11
Heavy atoms / rings
59 / 7
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
DORUQPFXAXHNMO-QBONCRILSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)N(CC5CCN(c6cccc(C(=O)NC7CCC(=O)NC7=O)c6F)CC5)[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743813 (preferred) US12310975, Example 355 (source_name) BDBM743813 (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:BDBM743813 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743813 Open - 10.7270/Q28G8R8N
PubChem CID156292677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)N(CC5CCN(c6cccc(C(=O)NC7CCC(=O)NC7=O)c6F)CC5)[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038126/BDB038126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038126/BDB038126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038126/BDB038126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038126/BDB038126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038126/BDB038126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743813 IC50 75 nM High DOI: 10.7270/Q28G8R8N 1