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US12110286, Example 36e

E3L034799
Internal ID: BDB034799
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034799/BDB034799.sdf
Basic Properties
Compound ID
E3L034799
Internal ID
BDB034799
Molecular formula
C26H34ClN5O3
Molecular weight
500.043000
Exact mass
499.235018
XLogP
4.4111
TPSA
92.3900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 603.00000000 nM
1 activity record(s) imported
InChIKey
VESKNZUWMISKIH-CALCHBBNSA-N
SMILES
C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1
Aliases
BDBM699664 (preferred) US12110286, Example 36e (source_name) BDBM699664 (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:BDBM699664 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699664 Open - 10.7270/Q2M049Z0
PubChem CID135386751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034799/BDB034799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034799/BDB034799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034799/BDB034799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034799/BDB034799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034799/BDB034799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699664 IC50 603 nM Moderate DOI: 10.7270/Q2M049Z0 1