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US12012467, Example 154

E3L033868
Internal ID: BDB033868
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033868/BDB033868.sdf
Basic Properties
Compound ID
E3L033868
Internal ID
BDB033868
Molecular formula
C38H48N6O5
Molecular weight
668.839000
Exact mass
668.368619
XLogP
4.3156
TPSA
168.4500
HBA / HBD
7 / 5
Rotatable bonds
18
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 981.00000000 nM
1 activity record(s) imported
InChIKey
XKAYJONYUMYUDS-CJYIORQLSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
Aliases
BDBM680922 (preferred) US12012467, Example 154 (source_name) BDBM680922 (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:BDBM680922 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680922 Open - 10.7270/Q2SQ94P1
PubChem CID161732560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccccc2o1)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/BDB033868/BDB033868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033868/BDB033868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033868/BDB033868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033868/BDB033868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033868/BDB033868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680922 IC50 981 nM Moderate DOI: 10.7270/Q2SQ94P1 1