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BDBM775340

E3L041726
Internal ID: BDB041726
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041726/BDB041726.sdf
Basic Properties
Compound ID
E3L041726
Internal ID
BDB041726
Molecular formula
C32H28F3N5O3
Molecular weight
587.602000
Exact mass
587.214424
XLogP
4.9903
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
XJSBTGPFTVHJHT-IZLXSDGUSA-N
SMILES
C=CC(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
Aliases
BDBM775340 (preferred) N-[(4R,5S)-7-ethyl-6-oxo-1-phenyl-4-[3-[(prop-2-enoylamino)methyl]phenyl]-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775340 (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:BDBM775340 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775340 Open - 10.7270/Q25D8XN1
PubChem CID176758338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041726/BDB041726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041726/BDB041726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041726/BDB041726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041726/BDB041726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041726/BDB041726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775340 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 2 source records