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US12110286, Example 3c

E3L034685
Internal ID: BDB034685
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034685/BDB034685.sdf
Basic Properties
Compound ID
E3L034685
Internal ID
BDB034685
Molecular formula
C19H22ClN5O3
Molecular weight
403.870000
Exact mass
403.141117
XLogP
3.0346
TPSA
91.0400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4266.00000000 nM
2 activity record(s) imported
InChIKey
FFBIVPPDNHCCGW-UHFFFAOYSA-N
SMILES
COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3nc(C)ncc3Cl)cc21
Aliases
BDBM699515 (preferred) US12110286, Example 3c (source_name) BDBM699515 (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:BDBM699515 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699515 Open - 10.7270/Q2M049Z0
PubChem CID135386982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(C)CCn1c(=O)n(C)c2ccc(Nc3nc(C)ncc3Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034685/BDB034685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034685/BDB034685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034685/BDB034685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034685/BDB034685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034685/BDB034685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699515 IC50 4266 nM Low DOI: 10.7270/Q2M049Z0 2 source records