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US11116757, No. F13

E3L022174
Internal ID: BDB022174
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022174/BDB022174.sdf
Basic Properties
Compound ID
E3L022174
Internal ID
BDB022174
Molecular formula
C26H30N4O2
Molecular weight
430.552000
Exact mass
430.236876
XLogP
4.2170
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
OYRLIIJGIWKNFM-UHFFFAOYSA-N
SMILES
Cc1cccc(C(=O)NC2C(=O)Nc3c(c(C)nn3C)C2c2ccc(C(C)(C)C)cc2)c1
Aliases
BDBM519316 (preferred) US11116757, No. F13 (source_name) BDBM519316 (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:BDBM519316 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519316 Open - 10.7270/Q2736V2B
PubChem CID137084629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)NC2C(=O)Nc3c(c(C)nn3C)C2c2ccc(C(C)(C)C)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022174/BDB022174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022174/BDB022174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022174/BDB022174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022174/BDB022174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022174/BDB022174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519316 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1