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BDBM775388

E3L041774
Internal ID: BDB041774
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041774/BDB041774.sdf
Basic Properties
Compound ID
E3L041774
Internal ID
BDB041774
Molecular formula
C32H26F3N5O3
Molecular weight
585.586000
Exact mass
585.198774
XLogP
5.1499
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
IC50 < 3000.00000000 nM
2 activity record(s) imported
InChIKey
XTCFVTPZEMLFOC-WUFINQPMSA-N
SMILES
CC#CC(=O)Nc1ccccc1[C@H]1c2cnn(-c3ccccc3)c2N(CC)C(=O)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1
Aliases
BDBM775388 (preferred) N-[(4S,5R)-4-[2-(but-2-ynoylamino)phenyl]-7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775388 (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:BDBM775388 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775388 Open - 10.7270/Q25D8XN1
PubChem CID177014615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CC(=O)Nc1ccccc1[C@H]1c2cnn(-c3ccccc3)c2N(CC)C(=O)[C@@H]1NC(=O)c1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041774/BDB041774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041774/BDB041774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041774/BDB041774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041774/BDB041774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041774/BDB041774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775388 IC50 <3000 nM Uncertain DOI: 10.7270/Q25D8XN1 2 source records