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BDBM444543

E3L018790
Internal ID: BDB018790
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB018790/BDB018790.sdf
Basic Properties
Compound ID
E3L018790
Internal ID
BDB018790
Molecular formula
C27H32F2N8
Molecular weight
506.605000
Exact mass
506.271799
XLogP
4.7191
TPSA
75.0000
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1217.00000000 nM
2 activity record(s) imported
InChIKey
KGMVZSJAPXYTKH-UHFFFAOYSA-N
SMILES
Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C
Aliases
BDBM444543 (preferred) 1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl- (source_name) BDBM444543 (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:BDBM444543 medium
; target=Aurora kinase A
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM444543 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM444543 Open - 10.1016/j.ejmech.2019.06.005 PMID: 31200237
PubChem CID130196825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018790/BDB018790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018790/BDB018790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018790/BDB018790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018790/BDB018790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018790/BDB018790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM444543 IC50 >30000 nM Low DOI: 10.1016/j.ejmech.2019.06.005
PMID: 31200237 		1
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM444543 IC50 1217 nM Low DOI: 10.1016/j.ejmech.2019.06.005
PMID: 31200237 		1