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BDBM741908

E3L037376
Internal ID: BDB037376
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB037376/BDB037376.sdf
Basic Properties
Compound ID
E3L037376
Internal ID
BDB037376
Molecular formula
C32H26F4N6O2
Molecular weight
602.592000
Exact mass
602.205337
XLogP
5.3870
TPSA
103.0500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
UJWVNIXYDUBJND-RSXGOPAZSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(C3(NC#N)CC3)nn(-c3ccccc3)c21
Aliases
BDBM741908 (preferred) N-[(4R,5S)-3-[1-(cyanoamino)cyclopropyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (source_name) BDBM741908 (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:BDBM741908 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM741908 Open - 10.7270/Q2Z60TNT
PubChem CID176733687 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](c2ccc(F)cc2)c2c(C3(NC#N)CC3)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037376/BDB037376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037376/BDB037376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037376/BDB037376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037376/BDB037376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037376/BDB037376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM741908 IC50 2000 nM Low DOI: 10.7270/Q2Z60TNT 2 source records