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US10500194, Example 12

E3L017789
Internal ID: BDB017789
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017789/BDB017789.sdf
Basic Properties
Compound ID
E3L017789
Internal ID
BDB017789
Molecular formula
C29H34ClN5O3S
Molecular weight
568.143000
Exact mass
567.207089
XLogP
3.4926
TPSA
103.4300
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 292.00000000 nM
1 activity record(s) imported
InChIKey
PCOHUMVBHSHHIR-UPVQGACJSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)C1=CCCN(C)C1)Cc1ccccc1
Aliases
BDBM423130 (preferred) US10500194, Example 12 (source_name) BDBM423130 (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:BDBM423130 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423130 Open - 10.7270/Q2CJ8GW1
PubChem CID135350810 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)C1=CCCN(C)C1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017789/BDB017789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017789/BDB017789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017789/BDB017789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017789/BDB017789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017789/BDB017789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423130 IC50 292 nM Moderate DOI: 10.7270/Q2CJ8GW1 1