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BDBM519269

E3L022127
Internal ID: BDB022127
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022127/BDB022127.sdf
Basic Properties
Compound ID
E3L022127
Internal ID
BDB022127
Molecular formula
C22H28N6OS
Molecular weight
424.574000
Exact mass
424.204531
XLogP
3.6482
TPSA
75.9400
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 37365.00000000 nM
1 activity record(s) imported
InChIKey
VFHDPNNQXXHMPH-UHFFFAOYSA-N
SMILES
CCN(CC)CCNC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1
Aliases
BDBM519269 (preferred) 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519269 (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:BDBM519269 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519269 Open - 10.7270/Q2736V2B
PubChem CID42369277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCNC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022127/BDB022127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022127/BDB022127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022127/BDB022127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022127/BDB022127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022127/BDB022127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519269 IC50 >37365 nM Low DOI: 10.7270/Q2736V2B 1