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BDBM519262

E3L022120
Internal ID: BDB022120
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022120/BDB022120.sdf
Basic Properties
Compound ID
E3L022120
Internal ID
BDB022120
Molecular formula
C22H28N6O2S
Molecular weight
440.573000
Exact mass
440.199445
XLogP
3.0118
TPSA
76.3800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 49179.00000000 nM
1 activity record(s) imported
InChIKey
BONJCCJLKDQJPG-UHFFFAOYSA-N
SMILES
COCc1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1ncc(C)c(-c2cccs2)n1
Aliases
BDBM519262 (preferred) 2-[4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-5-methyl-4-(2-thienyl)pyrimidine (source_name) BDBM519262 (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:BDBM519262 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519262 Open - 10.7270/Q2736V2B
PubChem CID42422940 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1ncc(C)c(-c2cccs2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022120/BDB022120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022120/BDB022120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022120/BDB022120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022120/BDB022120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022120/BDB022120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519262 IC50 49179 nM Low DOI: 10.7270/Q2736V2B 1