< Back to small molecule database

BDBM775319

E3L041705
Internal ID: BDB041705
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041705/BDB041705.sdf
Basic Properties
Compound ID
E3L041705
Internal ID
BDB041705
Molecular formula
C30H25F3N6O2
Molecular weight
558.564000
Exact mass
558.199109
XLogP
5.1054
TPSA
94.2600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
FTKAETTXPAAZKW-IZZNHLLZSA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2N(C)C#N)c2cnn(-c3ccccc3)c21
Aliases
BDBM775319 (preferred) N-[(4S,5R)-4-[2-[cyano(methyl)amino]phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775319 (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:BDBM775319 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775319 Open - 10.7270/Q25D8XN1
PubChem CID176758042 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](c2ccccc2N(C)C#N)c2cnn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041705/BDB041705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041705/BDB041705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041705/BDB041705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041705/BDB041705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041705/BDB041705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775319 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records