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US12110286, Example 7b

E3L034690
Internal ID: BDB034690
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034690/BDB034690.sdf
Basic Properties
Compound ID
E3L034690
Internal ID
BDB034690
Molecular formula
C25H25ClN6O4
Molecular weight
508.966000
Exact mass
508.162581
XLogP
2.9560
TPSA
131.0400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 1445.00000000 nM
1 activity record(s) imported
InChIKey
XLCSGOHTKYWAFK-UHFFFAOYSA-N
SMILES
C#CCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1
Aliases
BDBM699520 (preferred) US12110286, Example 7b (source_name) BDBM699520 (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:BDBM699520 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699520 Open - 10.7270/Q2M049Z0
PubChem CID135386052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)C(=O)OC)c(=O)n3C)c(C#N)c(Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034690/BDB034690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034690/BDB034690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034690/BDB034690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034690/BDB034690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034690/BDB034690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699520 IC50 1445 nM Low DOI: 10.7270/Q2M049Z0 1