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US11116757, No. D18

E3L022084
Internal ID: BDB022084
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022084/BDB022084.sdf
Basic Properties
Compound ID
E3L022084
Internal ID
BDB022084
Molecular formula
C19H16BrClN2OS
Molecular weight
435.774000
Exact mass
433.985524
XLogP
5.7320
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 60830.00000000 nM
1 activity record(s) imported
InChIKey
NXBJIKUYGULSCQ-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Br)c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
Aliases
BDBM519226 (preferred) US11116757, No. D18 (source_name) BDBM519226 (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:BDBM519226 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519226 Open - 10.7270/Q2736V2B
PubChem CID16310526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Br)c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022084/BDB022084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022084/BDB022084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022084/BDB022084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022084/BDB022084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022084/BDB022084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519226 IC50 >60830 nM Low DOI: 10.7270/Q2736V2B 1