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BDBM775244

E3L041630
Internal ID: BDB041630
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041630/BDB041630.sdf
Basic Properties
Compound ID
E3L041630
Internal ID
BDB041630
Molecular formula
C36H35F3N6O4
Molecular weight
672.708000
Exact mass
672.267188
XLogP
5.0150
TPSA
108.8000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
49 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
VLSCOULLHOPQPM-IOWSJCHKSA-N
SMILES
C=C(CN1CCOCC1)C(=O)Nc1ccccc1[C@H]1c2cnn(-c3ccccc3)c2N(CC)C(=O)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1
Aliases
BDBM775244 (preferred) N-[(4S,5R)-7-ethyl-4-[2-[2-(morpholin-4-ylmethyl)prop-2-enoylamino]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775244 (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:BDBM775244 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775244 Open - 10.7270/Q25D8XN1
PubChem CID176758339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(CN1CCOCC1)C(=O)Nc1ccccc1[C@H]1c2cnn(-c3ccccc3)c2N(CC)C(=O)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041630/BDB041630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041630/BDB041630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041630/BDB041630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041630/BDB041630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041630/BDB041630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775244 IC50 <200 nM Uncertain DOI: 10.7270/Q25D8XN1 2 source records