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BDBM742399

E3L037867
Internal ID: BDB037867
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037867/BDB037867.sdf
Basic Properties
Compound ID
E3L037867
Internal ID
BDB037867
Molecular formula
C26H34N6O4
Molecular weight
494.596000
Exact mass
494.264154
XLogP
2.1161
TPSA
120.5600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
WGTSWDGUMAYIJL-DWHDJPSKSA-N
SMILES
CCC(=O)N[C@@H]1C(=O)N(CC)c2c(c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn2C2CCOCC2)[C@@H]1C1CC1
Aliases
BDBM742399 (preferred) BDBM742399 (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:BDBM742399 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742399 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H]1C(=O)N(CC)c2c(c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn2C2CCOCC2)[C@@H]1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037867/BDB037867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037867/BDB037867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037867/BDB037867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037867/BDB037867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037867/BDB037867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742399 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records