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BDBM741939

E3L037407
Internal ID: BDB037407
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037407/BDB037407.sdf
Basic Properties
Compound ID
E3L037407
Internal ID
BDB037407
Molecular formula
C29H21F4N5O2
Molecular weight
547.512000
Exact mass
547.163138
XLogP
5.1989
TPSA
91.0200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 3000.00000000 nM
2 activity record(s) imported
InChIKey
JKCQEMDOVRPTMF-ZCYQVOJMSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C#N)nn(-c3ccccc3)c21
Aliases
BDBM741939 (preferred) N-[(4S,5S)-3-cyano-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM741939 (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:BDBM741939 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741939 Open - 10.7270/Q2Z60TNT
PubChem CID176733714 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(C#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037407/BDB037407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037407/BDB037407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037407/BDB037407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037407/BDB037407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037407/BDB037407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741939 IC50 >3000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records