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BDBM742028

E3L037496
Internal ID: BDB037496
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037496/BDB037496.sdf
Basic Properties
Compound ID
E3L037496
Internal ID
BDB037496
Molecular formula
C32H26F4N6O3
Molecular weight
618.591000
Exact mass
618.200252
XLogP
4.5095
TPSA
120.1200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
CUBMTYJHSPQVRA-IAPPQJPRSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(CC(=O)NCC#N)nn(-c3ccccc3)c21
Aliases
BDBM742028 (preferred) N-[(4R,5S)-3-[2-(cyanomethylamino)-2-oxoethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM742028 (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:BDBM742028 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM742028 Open - 10.7270/Q2Z60TNT
PubChem CID176350729 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(CC(=O)NCC#N)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037496/BDB037496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037496/BDB037496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037496/BDB037496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037496/BDB037496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037496/BDB037496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM742028 IC50 600 nM Moderate DOI: 10.7270/Q2Z60TNT 2 source records