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US12110286, Example 15e

E3L034708
Internal ID: BDB034708
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034708/BDB034708.sdf
Basic Properties
Compound ID
E3L034708
Internal ID
BDB034708
Molecular formula
C23H28ClN7O3
Molecular weight
485.976000
Exact mass
485.194215
XLogP
2.8530
TPSA
123.0200
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 955.00000000 nM
1 activity record(s) imported
InChIKey
PMAJBKAAGUYBNQ-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(O)CCO)c(=O)n4C)n2)n1
Aliases
BDBM699543 (preferred) US12110286, Example 15e (source_name) BDBM699543 (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:BDBM699543 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699543 Open - 10.7270/Q2M049Z0
PubChem CID135386946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(O)CCO)c(=O)n4C)n2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034708/BDB034708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034708/BDB034708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034708/BDB034708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034708/BDB034708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034708/BDB034708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699543 IC50 955 nM Moderate DOI: 10.7270/Q2M049Z0 1