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US12012467, Example 110

E3L034042
Internal ID: BDB034042
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034042/BDB034042.sdf
Basic Properties
Compound ID
E3L034042
Internal ID
BDB034042
Molecular formula
C23H34N4O2S
Molecular weight
430.618000
Exact mass
430.240247
XLogP
3.6348
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 1905.00000000 nM
1 activity record(s) imported
InChIKey
XOGRGOXGAKTYRB-KRWDZBQOSA-N
SMILES
CCC(=O)N[C@H](CNC(=O)C1(N)CCCCC1)Cc1nc2ccc(C(C)C)cc2s1
Aliases
BDBM681110 (preferred) US12012467, Example 110 (source_name) BDBM681110 (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:BDBM681110 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681110 Open - 10.7270/Q2SQ94P1
PubChem CID142442413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@H](CNC(=O)C1(N)CCCCC1)Cc1nc2ccc(C(C)C)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034042/BDB034042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034042/BDB034042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034042/BDB034042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034042/BDB034042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034042/BDB034042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681110 IC50 1905 nM Low DOI: 10.7270/Q2SQ94P1 1