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US20230287003, Example 14a

E3L030834
Internal ID: BDB030834
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030834/BDB030834.sdf
Basic Properties
Compound ID
E3L030834
Internal ID
BDB030834
Molecular formula
C26H29ClF2N6O2
Molecular weight
531.007000
Exact mass
530.200858
XLogP
5.1800
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 105.00000000 nM
2 activity record(s) imported
InChIKey
RVDRGDGQDMGINA-AUUYWEPGSA-N
SMILES
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4)N3)n2)CCC1(F)F
Aliases
BDBM618593 (preferred) US20230287003, Example 14a (source_name) BDBM618593 (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:BDBM618593 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618593 Open - 10.7270/Q2RJ4PKC
PubChem CID146188791 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](C4CC4)N3)n2)CCC1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030834/BDB030834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030834/BDB030834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030834/BDB030834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030834/BDB030834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030834/BDB030834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM618593 IC50 182 nM Moderate DOI: 10.7270/Q2RJ4PKC 1
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM618593 IC50 105 nM Moderate DOI: 10.7270/Q2RJ4PKC 1