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BDBM742132

E3L037600
Internal ID: BDB037600
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037600/BDB037600.sdf
Basic Properties
Compound ID
E3L037600
Internal ID
BDB037600
Molecular formula
C32H28F4N8O2
Molecular weight
632.622000
Exact mass
632.227135
XLogP
4.9764
TPSA
120.0400
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
BJUGPTHKGYGQPX-VPUSJEBWSA-N
SMILES
C=C(CC#N)N(C)Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1nccc(C(F)(F)F)n1)C(=O)N2CC
Aliases
BDBM742132 (preferred) BDBM742132 (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:BDBM742132 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742132 Open - 10.7270/Q2Z60TNT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CC#N)N(C)Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1nccc(C(F)(F)F)n1)C(=O)N2CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037600/BDB037600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037600/BDB037600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037600/BDB037600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037600/BDB037600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037600/BDB037600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742132 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records