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BDBM775476

E3L041862
Internal ID: BDB041862
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041862/BDB041862.sdf
Basic Properties
Compound ID
E3L041862
Internal ID
BDB041862
Molecular formula
C39H39F3N6O4
Molecular weight
712.773000
Exact mass
712.298488
XLogP
5.0011
TPSA
108.8000
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
COZDCZYUIUJCAK-LQJZCPKCSA-N
SMILES
C=C(CN1CC2(COC2)C1)C(=O)NCc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
Aliases
BDBM775476 (preferred) BDBM775476 (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:BDBM775476 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775476 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CC2(COC2)C1)C(=O)NCc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041862/BDB041862.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041862/BDB041862.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041862/BDB041862.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041862/BDB041862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041862/BDB041862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775476 IC50 600 nM Moderate DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775476 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1