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1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 14

E3L000122
Internal ID: BDB000122
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000122/BDB000122.sdf
Basic Properties
Compound ID
E3L000122
Internal ID
BDB000122
Molecular formula
C27H33N5O2
Molecular weight
459.594000
Exact mass
459.263425
XLogP
5.6320
TPSA
90.1200
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
UCRPVICLPLVRAG-UHFFFAOYSA-N
SMILES
CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(C(C)(C)C)cc3)c2C1
Aliases
BDBM12106 (preferred) 1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 14 (source_name) BDBM12106 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM12106 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM12106 Open - 10.1021/jm049076m; 10.1021/jm8012129 PMID: 15828847; 19320489
PubChem CID11167062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(CC)c1NC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(C(C)(C)C)cc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000122/BDB000122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000122/BDB000122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000122/BDB000122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000122/BDB000122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000122/BDB000122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12106 IC50 100 nM High DOI: 10.1021/jm8012129
PMID: 19320489 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM12106 IC50 100 nM High DOI: 10.1021/jm049076m
PMID: 15828847 		1