< Back to small molecule database

Cambridge id 7048737

E3L021999
Internal ID: BDB021999
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021999/BDB021999.sdf
Basic Properties
Compound ID
E3L021999
Internal ID
BDB021999
Molecular formula
C19H18BrClN2O2
Molecular weight
421.722000
Exact mass
420.024018
XLogP
4.5934
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 22450.00000000 nM
1 activity record(s) imported
InChIKey
GFOFCXWHRJZSAE-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1
Aliases
BDBM519140 (preferred) Cambridge id 7048737 (source_name) BDBM519140 (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:BDBM519140 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519140 Open - 10.7270/Q2736V2B
PubChem CID2925098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021999/BDB021999.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021999/BDB021999.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021999/BDB021999.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021999/BDB021999.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021999/BDB021999.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519140 IC50 22450 nM Low DOI: 10.7270/Q2736V2B 1