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US11116757, No. B33

E3L021911
Internal ID: BDB021911
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021911/BDB021911.sdf
Basic Properties
Compound ID
E3L021911
Internal ID
BDB021911
Molecular formula
C22H26N6O
Molecular weight
390.491000
Exact mass
390.216809
XLogP
3.1125
TPSA
75.0800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 55407.00000000 nM
1 activity record(s) imported
InChIKey
PQSWNJYRXPRHMF-UHFFFAOYSA-N
SMILES
O=C(Nc1ccn(Cc2ccccn2)n1)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM519046 (preferred) US11116757, No. B33 (source_name) BDBM519046 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519046 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519046 Open - 10.7270/Q2736V2B
PubChem CID60612021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccn(Cc2ccccn2)n1)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021911/BDB021911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021911/BDB021911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021911/BDB021911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021911/BDB021911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021911/BDB021911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519046 IC50 >55407 nM Low DOI: 10.7270/Q2736V2B 1