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US20230287003, Example 1g

E3L030735
Internal ID: BDB030735
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030735/BDB030735.sdf
Basic Properties
Compound ID
E3L030735
Internal ID
BDB030735
Molecular formula
C22H22ClN5O3
Molecular weight
439.903000
Exact mass
439.141117
XLogP
3.8017
TPSA
101.2000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 501.00000000 nM
1 activity record(s) imported
InChIKey
BSBYVRFVKLXBJR-UHFFFAOYSA-N
SMILES
COCC1(C)CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
Aliases
BDBM618484 (preferred) US20230287003, Example 1g (source_name) BDBM618484 (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:BDBM618484 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618484 Open - 10.7270/Q2RJ4PKC
PubChem CID146171935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(C)CCOc2c(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/BDB030735/BDB030735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030735/BDB030735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030735/BDB030735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030735/BDB030735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030735/BDB030735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618484 IC50 501 nM Moderate DOI: 10.7270/Q2RJ4PKC 1