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BDBM519186

E3L022044
Internal ID: BDB022044
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022044/BDB022044.sdf
Basic Properties
Compound ID
E3L022044
Internal ID
BDB022044
Molecular formula
C27H27N5O3
Molecular weight
469.545000
Exact mass
469.211390
XLogP
4.1625
TPSA
81.3900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
DEUGWNBKHUWMTA-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1
Aliases
BDBM519186 (preferred) N-(4-Methoxyphenyl)-1-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperidine-4-carboxamide (source_name) BDBM519186 (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:BDBM519186 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519186 Open - 10.7270/Q2736V2B
PubChem CID20892803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022044/BDB022044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022044/BDB022044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022044/BDB022044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022044/BDB022044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022044/BDB022044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519186 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1