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US20230287003, Example 18a

E3L030840
Internal ID: BDB030840
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030840/BDB030840.sdf
Basic Properties
Compound ID
E3L030840
Internal ID
BDB030840
Molecular formula
C20H17ClN6O2
Molecular weight
408.849000
Exact mass
408.110151
XLogP
2.7460
TPSA
111.8400
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 263.00000000 nM
1 activity record(s) imported
InChIKey
LCMPNVYSMTYYJE-UHFFFAOYSA-N
SMILES
CC1CNC(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM618600 (preferred) US20230287003, Example 18a (source_name) BDBM618600 (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:BDBM618600 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618600 Open - 10.7270/Q2RJ4PKC
PubChem CID146171978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CNC(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030840/BDB030840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030840/BDB030840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030840/BDB030840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030840/BDB030840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030840/BDB030840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618600 IC50 263 nM Moderate DOI: 10.7270/Q2RJ4PKC 1