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US12110286, Example 1m

E3L034675
Internal ID: BDB034675
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034675/BDB034675.sdf
Basic Properties
Compound ID
E3L034675
Internal ID
BDB034675
Molecular formula
C17H18Cl2N4O2
Molecular weight
381.263000
Exact mass
380.080681
XLogP
3.5563
TPSA
72.0800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2399.00000000 nM
2 activity record(s) imported
InChIKey
JDDRMJTZJWIMON-SNVBAGLBSA-N
SMILES
C[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(Cl)ncc3Cl)cc21
Aliases
BDBM699502 (preferred) US12110286, Example 1m (source_name) BDBM699502 (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:BDBM699502 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699502 Open - 10.7270/Q2M049Z0
PubChem CID142478663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)CCn1c(=O)n(C)c2ccc(Nc3cc(Cl)ncc3Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034675/BDB034675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034675/BDB034675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034675/BDB034675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034675/BDB034675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034675/BDB034675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699502 IC50 2399 nM Low DOI: 10.7270/Q2M049Z0 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699502 IC50 3388 nM Low DOI: 10.7270/Q2M049Z0 1