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BDBM768585

E3L041034
Internal ID: BDB041034
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041034/BDB041034.sdf
Basic Properties
Compound ID
E3L041034
Internal ID
BDB041034
Molecular formula
C27H21F3N4O2
Molecular weight
490.485000
Exact mass
490.161661
XLogP
5.0821
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 68.00000000 nM
1 activity record(s) imported
InChIKey
WLHGKYCEEFKMEU-PKTZIBPZSA-N
SMILES
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2
Aliases
BDBM768585 (preferred) N-[(4R,5S)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl]benzamide (source_name) BDBM768585 (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:BDBM768585 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768585 Open - 10.7270/Q2MW2NXW
PubChem CID135558194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041034/BDB041034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041034/BDB041034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041034/BDB041034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041034/BDB041034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041034/BDB041034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768585 IC50 >68 nM Uncertain DOI: 10.7270/Q2MW2NXW 1