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BDBM741831

E3L037299
Internal ID: BDB037299
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037299/BDB037299.sdf
Basic Properties
Compound ID
E3L037299
Internal ID
BDB037299
Molecular formula
C34H30F4N6O3
Molecular weight
646.645000
Exact mass
646.231552
XLogP
5.4932
TPSA
120.1200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
XZKNCQFZQDRXQQ-XCZPVHLTSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)C(C)(C)C#N)nn(-c3ccccc3)c21
Aliases
BDBM741831 (preferred) BDBM741831 (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:BDBM741831 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741831 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)C(C)(C)C#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037299/BDB037299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037299/BDB037299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037299/BDB037299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037299/BDB037299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037299/BDB037299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741831 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records