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BDBM742189

E3L037657
Internal ID: BDB037657
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037657/BDB037657.sdf
Basic Properties
Compound ID
E3L037657
Internal ID
BDB037657
Molecular formula
C33H35F3N6O3
Molecular weight
620.676000
Exact mass
620.272274
XLogP
4.4279
TPSA
99.5700
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
AUIOZJPEALPHKL-XCZPVHLTSA-N
SMILES
C=C(CN1CCC1)C(=O)NCc1nn(-c2ccccc2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Aliases
BDBM742189 (preferred) BDBM742189 (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:BDBM742189 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742189 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CCC1)C(=O)NCc1nn(-c2ccccc2)c2c1[C@H](C1CC1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037657/BDB037657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037657/BDB037657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037657/BDB037657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037657/BDB037657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037657/BDB037657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742189 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 2 source records