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US10500194, Example 28

E3L017798
Internal ID: BDB017798
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017798/BDB017798.sdf
Basic Properties
Compound ID
E3L017798
Internal ID
BDB017798
Molecular formula
C32H47N5O5S2
Molecular weight
645.892000
Exact mass
645.301862
XLogP
3.3249
TPSA
137.5700
HBA / HBD
8 / 3
Rotatable bonds
13
Heavy atoms / rings
44 / 4
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
NQZQJBDZDIXBNT-RRPNLBNLSA-N
SMILES
C=C(CN1CCS(=O)(=O)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
Aliases
BDBM423139 (preferred) US10500194, Example 28 (source_name) BDBM423139 (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:BDBM423139 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423139 Open - 10.7270/Q2CJ8GW1
PubChem CID135350773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CCS(=O)(=O)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017798/BDB017798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017798/BDB017798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017798/BDB017798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017798/BDB017798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017798/BDB017798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423139 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1