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BDBM742380

E3L037848
Internal ID: BDB037848
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037848/BDB037848.sdf
Basic Properties
Compound ID
E3L037848
Internal ID
BDB037848
Molecular formula
C30H29F3N6O3
Molecular weight
578.595000
Exact mass
578.225323
XLogP
4.5339
TPSA
111.3300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
AEJGIEGQSPCGJK-WZJXKHSESA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](C2CC2)c2c(C(=O)N(C)C(C)C#N)nn(-c3ccccc3)c21
Aliases
BDBM742380 (preferred) (4R,5R)-N-(1-cyanoethyl)-4-cyclopropyl-7-ethyl-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (source_name) BDBM742380 (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:BDBM742380 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742380 Open - 10.7270/Q2Z60TNT
PubChem CID176734099 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)N(C)C(C)C#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037848/BDB037848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037848/BDB037848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037848/BDB037848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037848/BDB037848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037848/BDB037848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742380 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records