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BDBM742037

E3L037505
Internal ID: BDB037505
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037505/BDB037505.sdf
Basic Properties
Compound ID
E3L037505
Internal ID
BDB037505
Molecular formula
C30H30F4N6O3
Molecular weight
598.601000
Exact mass
598.231552
XLogP
4.7321
TPSA
111.3300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 4
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
WYAXMFRHVHPZMR-TWWXXLKNSA-N
SMILES
CCCn1nc(C(=O)N(C)C(C)C#N)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
Aliases
BDBM742037 (preferred) BDBM742037 (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:BDBM742037 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742037 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1nc(C(=O)N(C)C(C)C#N)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037505/BDB037505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037505/BDB037505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037505/BDB037505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037505/BDB037505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037505/BDB037505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM742037 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records