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BDBM775477

E3L041863
Internal ID: BDB041863
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041863/BDB041863.sdf
Basic Properties
Compound ID
E3L041863
Internal ID
BDB041863
Molecular formula
C35H36F3N7O4S
Molecular weight
707.779000
Exact mass
707.250158
XLogP
4.5361
TPSA
121.6900
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
50 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
HFXSAIXISQAMTQ-YOZFVKLBSA-N
SMILES
C=C(C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1)C(C)N(C)C1COC1
Aliases
BDBM775477 (preferred) BDBM775477 (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:BDBM775477 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775477 Open - 10.7270/Q25D8XN1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2csc(C(F)(F)F)n2)c1)C(C)N(C)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041863/BDB041863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041863/BDB041863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041863/BDB041863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041863/BDB041863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041863/BDB041863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775477 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 2 source records