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US12012467, Example 226

E3L033958
Internal ID: BDB033958
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033958/BDB033958.sdf
Basic Properties
Compound ID
E3L033958
Internal ID
BDB033958
Molecular formula
C30H38ClN5O4S
Molecular weight
600.185000
Exact mass
599.233303
XLogP
3.1990
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 611.00000000 nM
1 activity record(s) imported
InChIKey
MKKTVEMXZACJEX-PBXXJUDPSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)[C@H](C)CN1CCOCC1)Cc1ccccc1
Aliases
BDBM681025 (preferred) US12012467, Example 226 (source_name) BDBM681025 (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:BDBM681025 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681025 Open - 10.7270/Q2SQ94P1
PubChem CID171991115 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](CNC(=O)[C@H](C)CN1CCOCC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033958/BDB033958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033958/BDB033958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033958/BDB033958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033958/BDB033958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033958/BDB033958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681025 IC50 611 nM Moderate DOI: 10.7270/Q2SQ94P1 1