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US12012467, Example 264

E3L034017
Internal ID: BDB034017
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB034017/BDB034017.sdf
Basic Properties
Compound ID
E3L034017
Internal ID
BDB034017
Molecular formula
C34H52N6O6S
Molecular weight
672.893000
Exact mass
672.366904
XLogP
3.4373
TPSA
142.2000
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 1502.00000000 nM
1 activity record(s) imported
InChIKey
UTBLJCVJOZZTHC-YZNIXAGQSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](C(=O)NCCN1CCOCC1)C1CCN(C(=O)OC(C)(C)C)CC1
Aliases
BDBM681085 (preferred) US12012467, Example 264 (source_name) BDBM681085 (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:BDBM681085 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM681085 Open - 10.7270/Q2SQ94P1
PubChem CID142442696 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](C(=O)NCCN1CCOCC1)C1CCN(C(=O)OC(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034017/BDB034017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034017/BDB034017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034017/BDB034017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034017/BDB034017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034017/BDB034017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM681085 IC50 1502 nM Low DOI: 10.7270/Q2SQ94P1 1