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US12012467, Example 50

E3L034084
Internal ID: BDB034084
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034084/BDB034084.sdf
Basic Properties
Compound ID
E3L034084
Internal ID
BDB034084
Molecular formula
C23H36N4O2S
Molecular weight
432.634000
Exact mass
432.255897
XLogP
3.5926
TPSA
97.1100
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 255.00000000 nM
1 activity record(s) imported
InChIKey
JVMBXACGLCDAIX-ZYSHUDEJSA-N
SMILES
CC[C@H](C)[C@@H](CN)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)C(C)C
Aliases
BDBM681153 (preferred) US12012467, Example 50 (source_name) BDBM681153 (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:BDBM681153 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681153 Open - 10.7270/Q2SQ94P1
PubChem CID142442568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@@H](CN)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034084/BDB034084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034084/BDB034084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034084/BDB034084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034084/BDB034084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034084/BDB034084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681153 IC50 255 nM Moderate DOI: 10.7270/Q2SQ94P1 1