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US12012467, Example 133

E3L033850
Internal ID: BDB033850
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033850/BDB033850.sdf
Basic Properties
Compound ID
E3L033850
Internal ID
BDB033850
Molecular formula
C36H48N6O4
Molecular weight
628.818000
Exact mass
628.373704
XLogP
3.5694
TPSA
155.3100
HBA / HBD
6 / 5
Rotatable bonds
18
Heavy atoms / rings
46 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YMWKSJLKYBKETO-SDEBYOROSA-N
SMILES
CCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
Aliases
BDBM680894 (preferred) US12012467, Example 133 (source_name) BDBM680894 (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:BDBM680894 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680894 Open - 10.7270/Q2SQ94P1
PubChem CID171991077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033850/BDB033850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033850/BDB033850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033850/BDB033850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033850/BDB033850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033850/BDB033850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680894 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1