< Back to small molecule database

BDBM519206

E3L022064
Internal ID: BDB022064
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022064/BDB022064.sdf
Basic Properties
Compound ID
E3L022064
Internal ID
BDB022064
Molecular formula
C28H29N5O2
Molecular weight
467.573000
Exact mass
467.232125
XLogP
4.7163
TPSA
72.1600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 81425.00000000 nM
1 activity record(s) imported
InChIKey
AXHHROMUTDNNJV-UHFFFAOYSA-N
SMILES
CCc1cccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
Aliases
BDBM519206 (preferred) N-(3-Ethylphenyl)-1-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperidine-4-carboxamide (source_name) BDBM519206 (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:BDBM519206 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519206 Open - 10.7270/Q2736V2B
PubChem CID16011998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(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/BDB022064/BDB022064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022064/BDB022064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022064/BDB022064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022064/BDB022064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022064/BDB022064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519206 IC50 >81425 nM Low DOI: 10.7270/Q2736V2B 1