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BDBM742115

E3L037583
Internal ID: BDB037583
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037583/BDB037583.sdf
Basic Properties
Compound ID
E3L037583
Internal ID
BDB037583
Molecular formula
C29H29F3N6O4
Molecular weight
582.583000
Exact mass
582.220238
XLogP
3.6243
TPSA
129.3500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 7
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
LIFWKYHUBXCGOR-QRDGOAKLSA-N
SMILES
N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2
Aliases
BDBM742115 (preferred) BDBM742115 (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:BDBM742115 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742115 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#C[C@@H]1C[C@H]2C[C@H]2N1C(=O)c1nn(C2CCOCC2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037583/BDB037583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037583/BDB037583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037583/BDB037583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037583/BDB037583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037583/BDB037583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742115 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742115 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1