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US12012467, Example 102

E3L033956
Internal ID: BDB033956
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033956/BDB033956.sdf
Basic Properties
Compound ID
E3L033956
Internal ID
BDB033956
Molecular formula
C25H29ClN4O2S
Molecular weight
485.053000
Exact mass
484.169975
XLogP
3.8954
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1279.00000000 nM
1 activity record(s) imported
InChIKey
ZOLBZCLEZULQIZ-SFTDATJTSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc(C)c(-c2ccc(Cl)cc2)s1)C(=O)N[C@H](CN)Cc1ccccc1
Aliases
BDBM681023 (preferred) US12012467, Example 102 (source_name) BDBM681023 (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:BDBM681023 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681023 Open - 10.7270/Q2SQ94P1
PubChem CID135350712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc(C)c(-c2ccc(Cl)cc2)s1)C(=O)N[C@H](CN)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033956/BDB033956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033956/BDB033956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033956/BDB033956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033956/BDB033956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033956/BDB033956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681023 IC50 1279 nM Low DOI: 10.7270/Q2SQ94P1 1