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US10500194, Example 3

E3L017782
Internal ID: BDB017782
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017782/BDB017782.sdf
Basic Properties
Compound ID
E3L017782
Internal ID
BDB017782
Molecular formula
C30H36ClN5O4S
Molecular weight
598.169000
Exact mass
597.217653
XLogP
3.1191
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 156.00000000 nM
1 activity record(s) imported
InChIKey
OJUKDFOFGRUBMV-ZCYQVOJMSA-N
SMILES
C=C(CN1CCOCC1)C(=O)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC
Aliases
BDBM423123 (preferred) US10500194, Example 3 (source_name) BDBM423123 (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:BDBM423123 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423123 Open - 10.7270/Q2CJ8GW1
PubChem CID135350769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CCOCC1)C(=O)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017782/BDB017782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017782/BDB017782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017782/BDB017782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017782/BDB017782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017782/BDB017782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423123 IC50 156 nM Moderate DOI: 10.7270/Q2CJ8GW1 1