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BDBM519258

E3L022116
Internal ID: BDB022116
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022116/BDB022116.sdf
Basic Properties
Compound ID
E3L022116
Internal ID
BDB022116
Molecular formula
C22H28N6O2S
Molecular weight
440.573000
Exact mass
440.199445
XLogP
2.9184
TPSA
76.3800
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 34405.00000000 nM
1 activity record(s) imported
InChIKey
VSEMHPVYWCDOTG-UHFFFAOYSA-N
SMILES
COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)CC1
Aliases
BDBM519258 (preferred) 2-(5-isopropyl-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2-thienyl)pyrimidine (source_name) BDBM519258 (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:BDBM519258 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519258 Open - 10.7270/Q2736V2B
PubChem CID26357969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022116/BDB022116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022116/BDB022116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022116/BDB022116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022116/BDB022116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022116/BDB022116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519258 IC50 34405 nM Low DOI: 10.7270/Q2736V2B 1