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BDBM742330

E3L037798
Internal ID: BDB037798
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037798/BDB037798.sdf
Basic Properties
Compound ID
E3L037798
Internal ID
BDB037798
Molecular formula
C35H40N6O6
Molecular weight
640.741000
Exact mass
640.300933
XLogP
3.4750
TPSA
146.8600
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
MLPOYHINSDKMNP-QJHRPVOZSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)CC2CC(=O)c3ccc(OC)cc32)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
Aliases
BDBM742330 (preferred) BDBM742330 (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:BDBM742330 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742330 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)CC2CC(=O)c3ccc(OC)cc32)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037798/BDB037798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037798/BDB037798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037798/BDB037798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037798/BDB037798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037798/BDB037798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742330 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records