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US12110286, Example 36c

E3L034798
Internal ID: BDB034798
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034798/BDB034798.sdf
Basic Properties
Compound ID
E3L034798
Internal ID
BDB034798
Molecular formula
C26H35ClN6O3
Molecular weight
515.058000
Exact mass
514.245917
XLogP
3.5976
TPSA
95.6300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1318.00000000 nM
1 activity record(s) imported
InChIKey
JTGDVRDKVOVKOJ-UHFFFAOYSA-N
SMILES
CN(C)C(=O)C1CCN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)CC1
Aliases
BDBM699662 (preferred) US12110286, Example 36c (source_name) BDBM699662 (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:BDBM699662 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699662 Open - 10.7270/Q2M049Z0
PubChem CID135386740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)C1CCN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034798/BDB034798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034798/BDB034798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034798/BDB034798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034798/BDB034798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034798/BDB034798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component
BindingDB:BDBM699662 IC50 1318 nM Low DOI: 10.7270/Q2M049Z0 1