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BDBM519146

E3L022005
Internal ID: BDB022005
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022005/BDB022005.sdf
Basic Properties
Compound ID
E3L022005
Internal ID
BDB022005
Molecular formula
C27H27N5O2S
Molecular weight
485.613000
Exact mass
485.188546
XLogP
4.8758
TPSA
72.1600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 76660.00000000 nM
1 activity record(s) imported
InChIKey
UUAURKLAOCNION-UHFFFAOYSA-N
SMILES
CSc1cccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
Aliases
BDBM519146 (preferred) N-[3-(Methylsulfanyl)phenyl]-1-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperidine-4-carboxamide (source_name) BDBM519146 (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:BDBM519146 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519146 Open - 10.7270/Q2736V2B
PubChem CID16011993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022005/BDB022005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022005/BDB022005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022005/BDB022005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022005/BDB022005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022005/BDB022005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519146 IC50 >76660 nM Low DOI: 10.7270/Q2736V2B 1