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US12110286, Example 4

E3L034686
Internal ID: BDB034686
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034686/BDB034686.sdf
Basic Properties
Compound ID
E3L034686
Internal ID
BDB034686
Molecular formula
C20H21ClN6O3
Molecular weight
428.880000
Exact mass
428.136366
XLogP
2.1342
TPSA
124.9700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1023.00000000 nM
2 activity record(s) imported
InChIKey
WLWFQADZMYXXAK-LLVKDONJSA-N
SMILES
CNC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699516 (preferred) US12110286, Example 4 (source_name) BDBM699516 (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:BDBM699516 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699516 Open - 10.7270/Q2M049Z0
PubChem CID142478737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Nc2ccc3c(c2)n(CC[C@@H](C)O)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034686/BDB034686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034686/BDB034686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034686/BDB034686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034686/BDB034686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034686/BDB034686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699516 IC50 1622 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699516 IC50 1023 nM Low DOI: 10.7270/Q2M049Z0 1