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BDBM36470

E3L001956
Internal ID: BDB001956
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001956/BDB001956.sdf
Basic Properties
Compound ID
E3L001956
Internal ID
BDB001956
Molecular formula
C30H28N10O3
Molecular weight
576.621000
Exact mass
576.234585
XLogP
4.3090
TPSA
177.8800
HBA / HBD
11 / 5
Rotatable bonds
11
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 270.00000000 nM
4 activity record(s) imported
InChIKey
PMUQMQVIFPSVBI-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(Nc3ccc4ncccc4c3)nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)n2)cc1OC
Aliases
BDBM36470 (preferred) 2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylamino)-1,3,5-triazin-2-ylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (source_name) BDBM36470 (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:BDBM36470 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36470 Open - 10.1038/nchembio.211; 10.1016/j.bmc.2011.11.071; 10.1021/acs.jmedchem.5b01874 PMID: 19648931; 22230199; 26914744
PubChem CID24767923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(Nc3ccc4ncccc4c3)nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)n2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001956/BDB001956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001956/BDB001956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001956/BDB001956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001956/BDB001956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001956/BDB001956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36470 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.5b01874
PMID: 26914744 		2 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36470 IC50 270 nM Moderate DOI: 10.1016/j.bmc.2011.11.071
PMID: 22230199 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36470 IC50 270 nM Moderate DOI: 10.1038/nchembio.211
PMID: 19648931 		1