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BDBM31545

E3L001481
Internal ID: BDB001481
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB001481/BDB001481.sdf
Basic Properties
Compound ID
E3L001481
Internal ID
BDB001481
Molecular formula
C25H32N8O
Molecular weight
460.586000
Exact mass
460.269908
XLogP
2.5658
TPSA
91.2100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
RXZMYLDMFYNEIM-UHFFFAOYSA-N
SMILES
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
Aliases
BDBM31545 (preferred) N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide (source_name) BDBM31545 (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:BDBM31545 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31545 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31545 Open - 10.1021/jm9006559; 10.1021/acs.jmedchem.8b00049 PMID: 19603809; 30234987
PubChem CID16718576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001481/BDB001481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001481/BDB001481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001481/BDB001481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001481/BDB001481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001481/BDB001481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31545 IC50 1051 nM Low DOI: 10.1021/jm9006559
PMID: 19603809 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM31545 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.8b00049
PMID: 30234987 		1