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US10500194, Example 20

E3L017790
Internal ID: BDB017790
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017790/BDB017790.sdf
Basic Properties
Compound ID
E3L017790
Internal ID
BDB017790
Molecular formula
C24H26Cl2N4O3S
Molecular weight
521.470000
Exact mass
520.110267
XLogP
3.4695
TPSA
100.1900
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
ZSHAVNGLOPSZDL-HKUYNNGSSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)CCl)Cc1ccccc1
Aliases
BDBM423131 (preferred) US10500194, Example 20 (source_name) BDBM423131 (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:BDBM423131 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423131 Open - 10.7270/Q2CJ8GW1
PubChem CID135350779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)CCl)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017790/BDB017790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017790/BDB017790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017790/BDB017790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017790/BDB017790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017790/BDB017790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423131 IC50 360 nM Moderate DOI: 10.7270/Q2CJ8GW1 1