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US20230287003, Example 8e

E3L030785
Internal ID: BDB030785
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030785/BDB030785.sdf
Basic Properties
Compound ID
E3L030785
Internal ID
BDB030785
Molecular formula
C28H32ClN7O4
Molecular weight
566.062000
Exact mass
565.220430
XLogP
3.5351
TPSA
121.6900
HBA / HBD
9 / 2
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 204.00000000 nM
1 activity record(s) imported
InChIKey
UVYIUSWAAZEHHH-INIZCTEOSA-N
SMILES
C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5CCC6(CCCN(C)C6=O)CC5)ncc4Cl)ccc3n(C)c2=O)N1
Aliases
BDBM618538 (preferred) US20230287003, Example 8e (source_name) BDBM618538 (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:BDBM618538 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618538 Open - 10.7270/Q2RJ4PKC
PubChem CID146189145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5CCC6(CCCN(C)C6=O)CC5)ncc4Cl)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030785/BDB030785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030785/BDB030785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030785/BDB030785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030785/BDB030785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030785/BDB030785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618538 IC50 204 nM Moderate DOI: 10.7270/Q2RJ4PKC 1