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US12012467, Example 93

E3L033977
Internal ID: BDB033977
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033977/BDB033977.sdf
Basic Properties
Compound ID
E3L033977
Internal ID
BDB033977
Molecular formula
C32H43N5O4S
Molecular weight
593.794000
Exact mass
593.303576
XLogP
3.4230
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
DBHUWVMSCIFLPK-BDYUSTAISA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)Cc1ccccc1
Aliases
BDBM681044 (preferred) US12012467, Example 93 (source_name) BDBM681044 (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:BDBM681044 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681044 Open - 10.7270/Q2SQ94P1
PubChem CID142442598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CCN1CCOCC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033977/BDB033977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033977/BDB033977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033977/BDB033977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033977/BDB033977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033977/BDB033977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681044 IC50 >10000 nM Low DOI: 10.7270/Q2SQ94P1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681044 IC50 90 nM High DOI: 10.7270/Q2SQ94P1 1