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US20230287003, Example 12k

E3L030812
Internal ID: BDB030812
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030812/BDB030812.sdf
Basic Properties
Compound ID
E3L030812
Internal ID
BDB030812
Molecular formula
C24H29ClN6O3
Molecular weight
484.988000
Exact mass
484.198966
XLogP
3.5155
TPSA
104.5400
HBA / HBD
8 / 3
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
YDIDKCWGTRFWSR-OFQRWUPVSA-N
SMILES
C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C)N3)n2)C1
Aliases
BDBM618567 (preferred) US20230287003, Example 12k (source_name) BDBM618567 (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:BDBM618567 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618567 Open - 10.7270/Q2RJ4PKC
PubChem CID146188804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C)N3)n2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030812/BDB030812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030812/BDB030812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030812/BDB030812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030812/BDB030812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030812/BDB030812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618567 IC50 91 nM High DOI: 10.7270/Q2RJ4PKC 1