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BDBM742118

E3L037586
Internal ID: BDB037586
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037586/BDB037586.sdf
Basic Properties
Compound ID
E3L037586
Internal ID
BDB037586
Molecular formula
C32H33F3N6O4
Molecular weight
622.648000
Exact mass
622.251538
XLogP
4.1812
TPSA
120.5600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
45 / 8
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
WXLQLANMNWAWSQ-LEMFMMQHSA-N
SMILES
N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2C1CC1
Aliases
BDBM742118 (preferred) BDBM742118 (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:BDBM742118 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742118 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037586/BDB037586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037586/BDB037586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037586/BDB037586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037586/BDB037586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037586/BDB037586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742118 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records