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US12110286, Example 6

E3L034688
Internal ID: BDB034688
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034688/BDB034688.sdf
Basic Properties
Compound ID
E3L034688
Internal ID
BDB034688
Molecular formula
C19H19ClN6O3
Molecular weight
414.853000
Exact mass
414.120716
XLogP
1.8941
TPSA
127.9600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
SXPSIJXVPPPZQU-ZDUSSCGKSA-N
SMILES
COC(=O)[C@@H](N)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
Aliases
BDBM699518 (preferred) US12110286, Example 6 (source_name) BDBM699518 (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:BDBM699518 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699518 Open - 10.7270/Q2M049Z0
PubChem CID142478616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H](N)CCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034688/BDB034688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034688/BDB034688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034688/BDB034688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034688/BDB034688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034688/BDB034688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699518 IC50 1072 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699518 IC50 1000 nM Moderate DOI: 10.7270/Q2M049Z0 1