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US12110286, Example 35y

E3L034795
Internal ID: BDB034795
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034795/BDB034795.sdf
Basic Properties
Compound ID
E3L034795
Internal ID
BDB034795
Molecular formula
C25H35ClN6O2
Molecular weight
487.048000
Exact mass
486.251002
XLogP
4.5604
TPSA
88.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1995.00000000 nM
1 activity record(s) imported
InChIKey
NWFLACPUZRTKSC-IAGOWNOFSA-N
SMILES
C[C@@H]1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1
Aliases
BDBM699657 (preferred) US12110286, Example 35y (source_name) BDBM699657 (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:BDBM699657 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699657 Open - 10.7270/Q2M049Z0
PubChem CID142478610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034795/BDB034795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034795/BDB034795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034795/BDB034795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034795/BDB034795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034795/BDB034795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699657 IC50 1995 nM Low DOI: 10.7270/Q2M049Z0 1