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BDBM775554

E3L041940
Internal ID: BDB041940
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041940/BDB041940.sdf
Basic Properties
Compound ID
E3L041940
Internal ID
BDB041940
Molecular formula
C37H40F3N9O4
Molecular weight
731.780000
Exact mass
731.315535
XLogP
3.7433
TPSA
129.8600
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
53 / 7
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
NHSXWUWIAOXUIL-XKPICNGPSA-N
SMILES
C/C=C(\CN1CCN(C2COC2)CC1)C(=O)Nc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C(F)(F)F)n2)c1
Aliases
BDBM775554 (preferred) BDBM775554 (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:BDBM775554 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775554 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\CN1CCN(C2COC2)CC1)C(=O)Nc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041940/BDB041940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041940/BDB041940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041940/BDB041940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041940/BDB041940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041940/BDB041940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775554 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 2 source records