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US20230287003, Example 8h

E3L030788
Internal ID: BDB030788
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030788/BDB030788.sdf
Basic Properties
Compound ID
E3L030788
Internal ID
BDB030788
Molecular formula
C25H27ClN6O3
Molecular weight
494.983000
Exact mass
494.183316
XLogP
3.9326
TPSA
101.3800
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 339.00000000 nM
1 activity record(s) imported
InChIKey
BILQWJFJDDXVDP-NFOMZHRRSA-N
SMILES
C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5CC6CCC(C6)C5)ncc4Cl)ccc3n(C)c2=O)N1
Aliases
BDBM618541 (preferred) US20230287003, Example 8h (source_name) BDBM618541 (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:BDBM618541 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618541 Open - 10.7270/Q2RJ4PKC
PubChem CID155758499 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(N5CC6CCC(C6)C5)ncc4Cl)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030788/BDB030788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030788/BDB030788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030788/BDB030788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030788/BDB030788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030788/BDB030788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618541 IC50 339 nM Moderate DOI: 10.7270/Q2RJ4PKC 1