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BDBM92843

E3L004062
Internal ID: BDB004062
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004062/BDB004062.sdf
Basic Properties
Compound ID
E3L004062
Internal ID
BDB004062
Molecular formula
C17H13ClN8
Molecular weight
364.800000
Exact mass
364.095170
XLogP
3.7973
TPSA
104.3000
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3.10000000 nM
5 activity record(s) imported
InChIKey
GADYBZMYJCZJLX-UHFFFAOYSA-N
SMILES
Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1
Aliases
BDBM92843 (preferred) N~4~-(2-Chlorophenyl)-N~2~-[4-(1h-Tetrazol-5-Yl)phenyl]pyrimidine-2,4-Diamine (source_name) BDBM92843 (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:BDBM92843 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92843 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID56587967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccccc1Nc1ccnc(Nc2ccc(-c3nnn[nH]3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004062/BDB004062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004062/BDB004062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004062/BDB004062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004062/BDB004062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004062/BDB004062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92843 IC50 3.1 nM Very high DOI: 10.7270/Q2J1020R 3 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92843 IC50 3.1 nM Very high DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92843 IC50 >10000 nM Low DOI: 10.7270/Q2J1020R 1