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BDBM741888

E3L037356
Internal ID: BDB037356
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037356/BDB037356.sdf
Basic Properties
Compound ID
E3L037356
Internal ID
BDB037356
Molecular formula
C33H28F4N6O4
Molecular weight
648.617000
Exact mass
648.210816
XLogP
3.9849
TPSA
139.4200
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
GBKABROJPYJHAP-KCTAOFFNSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)/C=C/C(N)=O)nn(-c3ccccc3)c21
Aliases
BDBM741888 (preferred) (E)-N'-[[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]methyl]but-2-enediamide (source_name) BDBM741888 (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:BDBM741888 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741888 Open - 10.7270/Q2Z60TNT
PubChem CID176733672 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(CNC(=O)/C=C/C(N)=O)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037356/BDB037356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037356/BDB037356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037356/BDB037356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037356/BDB037356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037356/BDB037356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741888 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741888 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1