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US12110286, Example 35k

E3L034783
Internal ID: BDB034783
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034783/BDB034783.sdf
Basic Properties
Compound ID
E3L034783
Internal ID
BDB034783
Molecular formula
C29H43ClN6O4
Molecular weight
575.154000
Exact mass
574.303432
XLogP
4.7058
TPSA
117.6700
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 275.00000000 nM
1 activity record(s) imported
InChIKey
LMAIOMLBVIYMHM-UHFFFAOYSA-N
SMILES
CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21
Aliases
BDBM699643 (preferred) US12110286, Example 35k (source_name) BDBM699643 (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:BDBM699643 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699643 Open - 10.7270/Q2M049Z0
PubChem CID135386588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CC(C)(C)OC(C)(C)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034783/BDB034783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034783/BDB034783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034783/BDB034783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034783/BDB034783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034783/BDB034783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699643 IC50 275 nM Moderate DOI: 10.7270/Q2M049Z0 1