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BDBM768471

E3L040920
Internal ID: BDB040920
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040920/BDB040920.sdf
Basic Properties
Compound ID
E3L040920
Internal ID
BDB040920
Molecular formula
C29H25F4N5O2
Molecular weight
551.544000
Exact mass
551.194438
XLogP
4.7859
TPSA
93.2500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
QEHZKPQZGREGTJ-ZCYQVOJMSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21
Aliases
BDBM768471 (preferred) N-[(4S,5S)-3-(aminomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM768471 (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:BDBM768471 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768471 Open - 10.7270/Q2MW2NXW
PubChem CID155937487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040920/BDB040920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040920/BDB040920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040920/BDB040920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040920/BDB040920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040920/BDB040920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768471 EC50 103 nM Moderate DOI: 10.7270/Q2MW2NXW 1