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BDBM50446465

E3L056607
Internal ID: BDB056607
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056607/BDB056607.sdf
Basic Properties
Compound ID
E3L056607
Internal ID
BDB056607
Molecular formula
C19H19ClN6O2S
Molecular weight
430.921000
Exact mass
430.097873
XLogP
3.6107
TPSA
95.9100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SBVOTCXKEQAJJK-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
Aliases
BDBM50446465 (preferred) 3-chloro-N,N-dimethyl-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]benzenesulfonamide (source_name) BDBM50446465 (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:BDBM50446465 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446465 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID68291099 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(-c4cnn(C)c4)cc3cn2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056607/BDB056607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056607/BDB056607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056607/BDB056607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056607/BDB056607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056607/BDB056607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446465 IC50 >100000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1