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BDBM775321

E3L041707
Internal ID: BDB041707
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041707/BDB041707.sdf
Basic Properties
Compound ID
E3L041707
Internal ID
BDB041707
Molecular formula
C34H30F3N5O4
Molecular weight
629.639000
Exact mass
629.224989
XLogP
5.1276
TPSA
116.5600
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
XPGJGQLMGHUKEF-URLMMPGGSA-N
SMILES
Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(NC(=O)C3=CCC3)c1)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO
Aliases
BDBM775321 (preferred) BDBM775321 (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:BDBM775321 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775321 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(NC(=O)C3=CCC3)c1)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041707/BDB041707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041707/BDB041707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041707/BDB041707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041707/BDB041707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041707/BDB041707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775321 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records