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BDBM742307

E3L037775
Internal ID: BDB037775
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037775/BDB037775.sdf
Basic Properties
Compound ID
E3L037775
Internal ID
BDB037775
Molecular formula
C31H34F3N5O4
Molecular weight
597.638000
Exact mass
597.256289
XLogP
4.1499
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
GVCPURAWJSKOPL-VTZPFEBOSA-N
SMILES
C#C[C@@H]1CCCN1C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Aliases
BDBM742307 (preferred) BDBM742307 (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:BDBM742307 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742307 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#C[C@@H]1CCCN1C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037775/BDB037775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037775/BDB037775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037775/BDB037775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037775/BDB037775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037775/BDB037775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742307 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records