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US20230287003, Example 5f

E3L030762
Internal ID: BDB030762
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030762/BDB030762.sdf
Basic Properties
Compound ID
E3L030762
Internal ID
BDB030762
Molecular formula
C25H29ClF2N6O2
Molecular weight
518.996000
Exact mass
518.200858
XLogP
5.0359
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 851.00000000 nM
1 activity record(s) imported
InChIKey
ZIFZHHBTOJXPBZ-ZNMIVQPWSA-N
SMILES
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C)N3)n2)C[C@H](C)C1(F)F
Aliases
BDBM618513 (preferred) US20230287003, Example 5f (source_name) BDBM618513 (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:BDBM618513 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618513 Open - 10.7270/Q2RJ4PKC
PubChem CID146188795 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)c3c(c(=O)n4C)OCC[C@H](C)N3)n2)C[C@H](C)C1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030762/BDB030762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030762/BDB030762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030762/BDB030762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030762/BDB030762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030762/BDB030762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618513 IC50 851 nM Moderate DOI: 10.7270/Q2RJ4PKC 1