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BDBM50446442

E3L056584
Internal ID: BDB056584
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056584/BDB056584.sdf
Basic Properties
Compound ID
E3L056584
Internal ID
BDB056584
Molecular formula
C18H18N6O2S
Molecular weight
382.449000
Exact mass
382.121195
XLogP
2.9469
TPSA
106.7700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3200.00000000 nM
2 activity record(s) imported
InChIKey
IIBNWMLKRSXDKD-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
Aliases
BDBM50446442 (preferred) N,N-dimethyl-4-[[2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]benzenesulfonamide (source_name) BDBM50446442 (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:BDBM50446442 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446442 Open - 10.1021/jm401395s; 10.7270/Q2B85DT3 PMID: 24256217; 38795520
PubChem CID66548849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056584/BDB056584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056584/BDB056584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056584/BDB056584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056584/BDB056584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056584/BDB056584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446442 IC50 3200 nM Low DOI: 10.7270/Q2B85DT3
PMID: 38795520 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446442 IC50 3200 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1