< Back to small molecule database

US20230287003, Example 4b

E3L030754
Internal ID: BDB030754
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030754/BDB030754.sdf
Basic Properties
Compound ID
E3L030754
Internal ID
BDB030754
Molecular formula
C26H30ClN5O4
Molecular weight
512.010000
Exact mass
511.198632
XLogP
4.1644
TPSA
97.7200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
DVAMLSVSQRVFON-RDJZCZTQSA-N
SMILES
COC[C@@H]1CCCN1C(=O)c1cc(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC[C@H](C)N2)c(Cl)cn1
Aliases
BDBM618505 (preferred) US20230287003, Example 4b (source_name) BDBM618505 (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:BDBM618505 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618505 Open - 10.7270/Q2RJ4PKC
PubChem CID146191445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H]1CCCN1C(=O)c1cc(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC[C@H](C)N2)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030754/BDB030754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030754/BDB030754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030754/BDB030754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030754/BDB030754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030754/BDB030754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618505 IC50 200 nM Moderate DOI: 10.7270/Q2RJ4PKC 1