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US10500194, Example 2

E3L017781
Internal ID: BDB017781
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017781/BDB017781.sdf
Basic Properties
Compound ID
E3L017781
Internal ID
BDB017781
Molecular formula
C28H34ClN5O3S
Molecular weight
556.132000
Exact mass
555.207089
XLogP
3.3485
TPSA
103.4300
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 153.00000000 nM
1 activity record(s) imported
InChIKey
AODFYTJOOJWDBN-DCFBGRPWSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN(C)C)Cc1ccccc1
Aliases
BDBM423122 (preferred) US10500194, Example 2 (source_name) BDBM423122 (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:BDBM423122 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423122 Open - 10.7270/Q2CJ8GW1
PubChem CID135350635 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)/C=C/CN(C)C)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017781/BDB017781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017781/BDB017781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017781/BDB017781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017781/BDB017781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017781/BDB017781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423122 IC50 153 nM Moderate DOI: 10.7270/Q2CJ8GW1 1