< Back to small molecule database

BDBM680967

E3L033903
Internal ID: BDB033903
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB033903/BDB033903.sdf
Basic Properties
Compound ID
E3L033903
Internal ID
BDB033903
Molecular formula
C40H54N6O6S
Molecular weight
746.975000
Exact mass
746.382554
XLogP
4.2334
TPSA
173.7700
HBA / HBD
9 / 5
Rotatable bonds
14
Heavy atoms / rings
53 / 6
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
JGZQNANSEKIMOK-KNRXSYMUSA-N
SMILES
CCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](C[C@H]1CC[C@H](CN)CC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
Aliases
BDBM680967 (preferred) BDBM680967 (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:BDBM680967 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM680967 Open - 10.7270/Q2SQ94P1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](C[C@H]1CC[C@H](CN)CC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033903/BDB033903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033903/BDB033903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033903/BDB033903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033903/BDB033903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033903/BDB033903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM680967 IC50 230 nM Moderate DOI: 10.7270/Q2SQ94P1 1