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US12012467, Example 6

E3L034076
Internal ID: BDB034076
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034076/BDB034076.sdf
Basic Properties
Compound ID
E3L034076
Internal ID
BDB034076
Molecular formula
C27H42N6O4S
Molecular weight
546.738000
Exact mass
546.298825
XLogP
2.0969
TPSA
169.3000
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 632.00000000 nM
1 activity record(s) imported
InChIKey
MNZRINZOILUECU-LXGSUHORSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
Aliases
BDBM681145 (preferred) US12012467, Example 6 (source_name) BDBM681145 (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:BDBM681145 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681145 Open - 10.7270/Q2SQ94P1
PubChem CID135347874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034076/BDB034076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034076/BDB034076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034076/BDB034076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034076/BDB034076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034076/BDB034076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681145 IC50 632 nM Moderate DOI: 10.7270/Q2SQ94P1 1