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BDBM519265

E3L022123
Internal ID: BDB022123
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022123/BDB022123.sdf
Basic Properties
Compound ID
E3L022123
Internal ID
BDB022123
Molecular formula
C21H22N6O2S
Molecular weight
422.514000
Exact mass
422.152495
XLogP
2.5725
TPSA
84.2200
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 61628.00000000 nM
1 activity record(s) imported
InChIKey
LPYVZEOVCMAWLV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)CC1
Aliases
BDBM519265 (preferred) 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine (source_name) BDBM519265 (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:BDBM519265 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519265 Open - 10.7270/Q2736V2B
PubChem CID26361781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022123/BDB022123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022123/BDB022123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022123/BDB022123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022123/BDB022123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022123/BDB022123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519265 IC50 61628 nM Low DOI: 10.7270/Q2736V2B 1