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US12012467, Example 244 & 245

E3L033981
Internal ID: BDB033981
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033981/BDB033981.sdf
Basic Properties
Compound ID
E3L033981
Internal ID
BDB033981
Molecular formula
C37H45ClN8O5S
Molecular weight
749.338000
Exact mass
748.292215
XLogP
3.6080
TPSA
190.3200
HBA / HBD
10 / 5
Rotatable bonds
17
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 297.00000000 nM
1 activity record(s) imported
InChIKey
OGSSCEOTBNCPDU-DWDWHFOYSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccn1)c1ccccn1)C1CCOCC1
Aliases
BDBM681048 (preferred) US12012467, Example 244 & 245 (source_name) BDBM681048 (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:BDBM681048 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681048 Open - 10.7270/Q2SQ94P1
PubChem CID171991116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccn1)c1ccccn1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033981/BDB033981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033981/BDB033981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033981/BDB033981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033981/BDB033981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033981/BDB033981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681048 IC50 297 nM Moderate DOI: 10.7270/Q2SQ94P1 1