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US10500194, Example 38

E3L017808
Internal ID: BDB017808
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017808/BDB017808.sdf
Basic Properties
Compound ID
E3L017808
Internal ID
BDB017808
Molecular formula
C26H37ClN4O3S
Molecular weight
521.127000
Exact mass
520.227490
XLogP
4.2771
TPSA
100.1900
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 3
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
CICCUAIEXPEGRH-LEWJYISDSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCl)C1CCCCC1
Aliases
BDBM423149 (preferred) US10500194, Example 38 (source_name) BDBM423149 (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:BDBM423149 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423149 Open - 10.7270/Q2CJ8GW1
PubChem CID135350733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCl)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017808/BDB017808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017808/BDB017808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017808/BDB017808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017808/BDB017808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017808/BDB017808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423149 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1