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US10500194, Example 34

E3L017804
Internal ID: BDB017804
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB017804/BDB017804.sdf
Basic Properties
Compound ID
E3L017804
Internal ID
BDB017804
Molecular formula
C32H42N6O4S
Molecular weight
606.793000
Exact mass
606.298825
XLogP
2.9841
TPSA
125.5500
HBA / HBD
8 / 3
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
CMNMXZQKSPSOGQ-BDYUSTAISA-N
SMILES
C=C(CN1CCOCC1)C(=O)NC[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC
Aliases
BDBM423145 (preferred) US10500194, Example 34 (source_name) BDBM423145 (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:BDBM423145 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423145 Open - 10.7270/Q2CJ8GW1
PubChem CID135350660 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](Cc1cccnc1)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017804/BDB017804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017804/BDB017804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017804/BDB017804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017804/BDB017804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017804/BDB017804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM423145 IC50 <150 nM Uncertain DOI: 10.7270/Q2CJ8GW1 1