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US12110286, Example 38a

E3L034803
Internal ID: BDB034803
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034803/BDB034803.sdf
Basic Properties
Compound ID
E3L034803
Internal ID
BDB034803
Molecular formula
C29H37ClF2N6O4
Molecular weight
607.102000
Exact mass
606.253288
XLogP
4.9978
TPSA
114.5100
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 2951.00000000 nM
1 activity record(s) imported
InChIKey
IOWPNPVEKUMCSF-ZJFJRDRASA-N
SMILES
CCOC(=O)/C=C/Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)ccc21
Aliases
BDBM699668 (preferred) US12110286, Example 38a (source_name) BDBM699668 (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:BDBM699668 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699668 Open - 10.7270/Q2M049Z0
PubChem CID142478658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)/C=C/Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034803/BDB034803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034803/BDB034803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034803/BDB034803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034803/BDB034803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034803/BDB034803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699668 IC50 2951 nM Low DOI: 10.7270/Q2M049Z0 1