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US12110286, Example 37a

E3L034801
Internal ID: BDB034801
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034801/BDB034801.sdf
Basic Properties
Compound ID
E3L034801
Internal ID
BDB034801
Molecular formula
C27H38ClF2N7O2
Molecular weight
566.097000
Exact mass
565.274358
XLogP
4.4401
TPSA
91.4500
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 295.00000000 nM
1 activity record(s) imported
InChIKey
ITBPWDMRSHPPKI-HDICACEKSA-N
SMILES
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4CCN(C)C)n2)C[C@H](C)C1(F)F
Aliases
BDBM699666 (preferred) US12110286, Example 37a (source_name) BDBM699666 (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:BDBM699666 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699666 Open - 10.7270/Q2M049Z0
PubChem CID142478679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4CCN(C)C)n2)C[C@H](C)C1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034801/BDB034801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034801/BDB034801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034801/BDB034801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034801/BDB034801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034801/BDB034801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699666 IC50 295 nM Moderate DOI: 10.7270/Q2M049Z0 1