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BDBM775277

E3L041663
Internal ID: BDB041663
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041663/BDB041663.sdf
Basic Properties
Compound ID
E3L041663
Internal ID
BDB041663
Molecular formula
C32H29ClF3N5O3
Molecular weight
624.063000
Exact mass
623.191102
XLogP
6.0623
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
OOWZGEBIOFOMRB-OALGXETFSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(NC(=O)[C@H](C)Cl)c2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM775277 (preferred) N-[(4S,5S)-4-[3-[[(2S)-2-chloropropanoyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM775277 (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:BDBM775277 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775277 Open - 10.7270/Q25D8XN1
PubChem CID176757990 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](c2cccc(NC(=O)[C@H](C)Cl)c2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041663/BDB041663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041663/BDB041663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041663/BDB041663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041663/BDB041663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041663/BDB041663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775277 IC50 2000 nM Low DOI: 10.7270/Q25D8XN1 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM775277 IC50 <3000 nM Uncertain DOI: 10.7270/Q25D8XN1 1