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BDBM742391

E3L037859
Internal ID: BDB037859
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037859/BDB037859.sdf
Basic Properties
Compound ID
E3L037859
Internal ID
BDB037859
Molecular formula
C31H40N8O4
Molecular weight
588.713000
Exact mass
588.317252
XLogP
2.9714
TPSA
138.3800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
LSKURKFCDZYGNX-IMZPRDNVSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2ccn(C(C)(C)C)n2)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)C[C@H]4C[C@H]43)nn(C3CCOCC3)c21
Aliases
BDBM742391 (preferred) BDBM742391 (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:BDBM742391 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742391 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)c2ccn(C(C)(C)C)n2)[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/BDB037859/BDB037859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037859/BDB037859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037859/BDB037859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037859/BDB037859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037859/BDB037859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742391 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742391 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1