< Back to small molecule database

US20230287003, Example 8i

E3L030789
Internal ID: BDB030789
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030789/BDB030789.sdf
Basic Properties
Compound ID
E3L030789
Internal ID
BDB030789
Molecular formula
C22H21ClN6O4
Molecular weight
468.901000
Exact mass
468.131281
XLogP
2.8231
TPSA
118.4500
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 589.00000000 nM
1 activity record(s) imported
InChIKey
RCUNVYQCZJUJKX-NSHDSACASA-N
SMILES
C[C@H]1COC(=O)c2c(c3cc(Nc4nc(N5CCCC5=O)ncc4Cl)ccc3n(C)c2=O)N1
Aliases
BDBM618542 (preferred) US20230287003, Example 8i (source_name) BDBM618542 (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:BDBM618542 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618542 Open - 10.7270/Q2RJ4PKC
PubChem CID146191446 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(N5CCCC5=O)ncc4Cl)ccc3n(C)c2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030789/BDB030789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030789/BDB030789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030789/BDB030789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030789/BDB030789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030789/BDB030789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618542 IC50 589 nM Moderate DOI: 10.7270/Q2RJ4PKC 1