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BDBM742078

E3L037546
Internal ID: BDB037546
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037546/BDB037546.sdf
Basic Properties
Compound ID
E3L037546
Internal ID
BDB037546
Molecular formula
C30H33F3N6O4
Molecular weight
598.626000
Exact mass
598.251538
XLogP
4.0403
TPSA
120.5600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
SWXJDPWXMRIGGH-FIXSFTCYSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](C2CC2)c2c(C(=O)N3CCC[C@H]3C#N)nn(C3CCOCC3)c21
Aliases
BDBM742078 (preferred) N-[(4S,5S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-4-cyclopropyl-7-ethyl-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM742078 (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:BDBM742078 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742078 Open - 10.7270/Q2Z60TNT
PubChem CID176733829 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](C2CC2)c2c(C(=O)N3CCC[C@H]3C#N)nn(C3CCOCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037546/BDB037546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037546/BDB037546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037546/BDB037546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037546/BDB037546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037546/BDB037546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742078 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742078 IC50 <200 nM Uncertain DOI: 10.7270/Q2Z60TNT 1