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BDBM519255

E3L022113
Internal ID: BDB022113
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022113/BDB022113.sdf
Basic Properties
Compound ID
E3L022113
Internal ID
BDB022113
Molecular formula
C21H24N6OS
Molecular weight
408.531000
Exact mass
408.173230
XLogP
3.0459
TPSA
67.1500
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 29854.00000000 nM
1 activity record(s) imported
InChIKey
MKXHASBBCYDHDJ-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)CC1
Aliases
BDBM519255 (preferred) 2-{5-cyclopropyl-4-[(4-ethyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine (source_name) BDBM519255 (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:BDBM519255 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519255 Open - 10.7270/Q2736V2B
PubChem CID25291774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022113/BDB022113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022113/BDB022113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022113/BDB022113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022113/BDB022113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022113/BDB022113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519255 IC50 29854 nM Low DOI: 10.7270/Q2736V2B 1