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BDBM742303

E3L037771
Internal ID: BDB037771
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037771/BDB037771.sdf
Basic Properties
Compound ID
E3L037771
Internal ID
BDB037771
Molecular formula
C29H31F3N8O4
Molecular weight
612.613000
Exact mass
612.242036
XLogP
2.8287
TPSA
146.3400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
BSIPDUAYXITUQI-INYLATNWSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cncc(C(F)(F)F)n2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
Aliases
BDBM742303 (preferred) BDBM742303 (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:BDBM742303 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742303 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)c2cncc(C(F)(F)F)n2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037771/BDB037771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037771/BDB037771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037771/BDB037771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037771/BDB037771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037771/BDB037771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742303 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records